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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015584

Secondary Accession Numbers

HMDB15584

Metabolite Identification

Common Name

Maraviroc

Description

Maraviroc (brand-named Selzentry, or Celsentri outside the U.S.) is a chemokine receptor antagonist drug developed by the drug company Pfizer that is designed to act against HIV by interfering with the interaction between HIV and CCR5. It was originally labelled as UK-427857 during development but was assigned the Maraviroc name as it entered trials. It was approved for use by the FDA in August, 2007.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

4835
  Mrv0541 02231217572D          

 39 43  0  0  1  0            999 V2000
    1.6500    2.3433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -3.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0015584
     RDKit          3D
Maraviroc
 78 82  0  0  0  0  0  0  0  0999 V2000
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 37 78  1  0
M  END

4835
  Mrv0541 02231217572D          

 39 43  0  0  1  0            999 V2000
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    6.4896    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -0.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  2  0  0  0  0
 19  7  1  6  0  0  0
  7 25  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 38  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015584

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1

> <INCHI_KEY>
GSNHKUDZZFZSJB-HLMSNRGBSA-N

> <FORMULA>
C29H41F2N5O

> <MOLECULAR_WEIGHT>
513.6655

> <EXACT_MASS>
513.327917369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.594587625479654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.626210654333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.495693250679082

> <JCHEM_PKA_STRONGEST_BASIC>
9.375550476574663

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
142.88079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selzentry

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015584
     RDKit          3D
Maraviroc
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.2276    0.8846   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    1.1447   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    1.5793   -2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    1.7076   -1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650    1.3506   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3286    1.3659    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.4057    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8145    2.7532    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.9983   -1.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.5608   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.9287   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.2080    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3124   -0.4109    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.9044    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.8010   -0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4467    1.2065   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.6235   -0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1480    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.6617   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -1.2778    0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7638   -0.8804   -0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -0.1867    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.1165    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.2183   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    1.1482   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    2.5573   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.0755    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.2732   -0.2907 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    3.3380    1.2300 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    2.1294    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.7450    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.7489    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.4798   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -4.8358   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -5.4455    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -4.7342    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.3718    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    0.8173   -4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    1.6921   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.1362   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    1.0348    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844    0.3095    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -0.5859    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280    0.8056    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    3.0716    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    3.4442    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    2.7647    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    0.8670    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -1.4509   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -1.3651   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.2768    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.9774    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -0.3646    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    1.0105    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.7863    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.3699   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.7787   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.3094   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.9118    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -2.2656    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.4353   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.9340   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.9168    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -1.1325   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7347   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.1347   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    0.7593   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    2.6412   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    3.1743   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    2.5213    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.0965   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.8046    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    0.0913    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.9825   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.4474   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -6.5338    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -5.2284    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -2.7982    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  9  2  1  0
 16 10  1  0
 31 24  1  0
 37 32  1  0
 17 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  0
 24 65  1  0
 25 66  1  0
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 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4835                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080   4.374   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       3.080   5.914   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       9.804   6.478   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.114  -0.191   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.745  -5.249   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.307  -5.768   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       9.804   3.810   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       6.078  -7.101   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.850  -3.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.248  -1.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.079  -4.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.486  -5.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.240  -2.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.671  -4.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.070  -2.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344   1.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.114   2.477   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.338  -4.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344   3.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.584  -6.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.018  -3.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.729  -7.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.114   5.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   5.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.034   5.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.553  -2.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.162  -2.086   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724   3.810   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724   6.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.184   3.810   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   6.478   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   5.144   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.344   6.478   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.654   5.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.114   7.812   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.424   6.478   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.654   7.812   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      12.531  -4.382   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      13.567  -0.514   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   25                                                            
CONECT    4    9   10   16                                                  
CONECT    5   11   18   20                                                  
CONECT    6    8   18                                                       
CONECT    7   19   25                                                       
CONECT    8    6   20                                                       
CONECT    9    4   12   14   38                                             
CONECT   10    4   13   15   39                                             
CONECT   11    5   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
CONECT   14    9   15                                                       
CONECT   15   10   14                                                       
CONECT   16    4   17                                                       
CONECT   17   16   19                                                       
CONECT   18    5    6   21                                                  
CONECT   19    7   17   23                                                  
CONECT   20    5    8   22                                                  
CONECT   21   18   26   27                                                  
CONECT   22   20                                                            
CONECT   23   19   33   34                                                  
CONECT   24   25   28   29                                                  
CONECT   25    3    7   24                                                  
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   24   30                                                       
CONECT   29   24   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   32                                                       
CONECT   32    1    2   30   31                                             
CONECT   33   23   35                                                       
CONECT   34   23   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   37                                                       
CONECT   37   35   36                                                       
CONECT   38    9                                                            
CONECT   39   10                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0015584
HETATM    1  C1  UNL     1      -4.228   0.885  -3.535  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.164   1.145  -2.429  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.449   1.579  -2.556  1.00  0.00           N  
HETATM    4  N2  UNL     1      -7.005   1.708  -1.385  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.065   1.351  -0.487  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.329   1.366   0.979  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.491   0.406   1.257  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.814   2.753   1.414  1.00  0.00           C  
HETATM    9  N3  UNL     1      -4.917   0.998  -1.108  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.690   0.561  -0.508  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.506  -0.929  -0.491  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.275  -1.208   0.384  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.312  -0.411   1.666  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.678   0.904   1.359  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.307   0.801  -0.082  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.447   1.207  -1.031  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.128  -0.623  -0.285  1.00  0.00           N  
HETATM   18  C14 UNL     1       0.072  -1.148   0.288  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.323  -0.662  -0.402  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.511  -1.278   0.283  1.00  0.00           C  
HETATM   21  N5  UNL     1       3.764  -0.880  -0.301  1.00  0.00           N  
HETATM   22  C17 UNL     1       4.778  -0.187   0.374  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.587   0.117   1.583  1.00  0.00           O  
HETATM   24  C18 UNL     1       6.062   0.218  -0.229  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.921   1.148  -1.401  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.586   2.557  -1.036  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.425   3.076   0.093  1.00  0.00           C  
HETATM   28  F1  UNL     1       7.004   4.273  -0.291  1.00  0.00           F  
HETATM   29  F2  UNL     1       5.686   3.338   1.230  1.00  0.00           F  
HETATM   30  C22 UNL     1       7.553   2.129   0.442  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.043   0.745   0.769  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.335  -2.749   0.296  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.639  -3.480  -0.809  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.482  -4.836  -0.812  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.010  -5.446   0.330  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.694  -4.734   1.461  1.00  0.00           C  
HETATM   37  C29 UNL     1       1.865  -3.372   1.426  1.00  0.00           C  
HETATM   38  H1  UNL     1      -4.835   0.817  -4.489  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.509   1.692  -3.724  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.755  -0.136  -3.477  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.481   1.035   1.591  1.00  0.00           H  
HETATM   42  H5  UNL     1      -8.084   0.309   0.317  1.00  0.00           H  
HETATM   43  H6  UNL     1      -7.076  -0.586   1.583  1.00  0.00           H  
HETATM   44  H7  UNL     1      -8.128   0.806   2.063  1.00  0.00           H  
HETATM   45  H8  UNL     1      -6.324   3.072   2.363  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.606   3.444   0.571  1.00  0.00           H  
HETATM   47  H10 UNL     1      -7.904   2.765   1.600  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.740   0.867   0.581  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.360  -1.451  -0.031  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.265  -1.365  -1.477  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.126  -2.277   0.551  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.656  -0.977   2.391  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.293  -0.365   2.139  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.708   1.010   1.930  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.264   1.786   1.635  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.412   1.370  -0.359  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.103   0.779  -2.018  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.521   2.309  -1.074  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.190  -0.912   1.365  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.016  -2.266   0.235  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.396   0.435  -0.257  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.324  -0.934  -1.477  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.525  -0.917   1.340  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.920  -1.132  -1.303  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.493  -0.735  -0.663  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.900   1.135  -1.948  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.169   0.759  -2.114  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.494   2.641  -0.841  1.00  0.00           H  
HETATM   69  H32 UNL     1       5.752   3.174  -1.967  1.00  0.00           H  
HETATM   70  H33 UNL     1       8.043   2.521   1.353  1.00  0.00           H  
HETATM   71  H34 UNL     1       8.283   2.096  -0.374  1.00  0.00           H  
HETATM   72  H35 UNL     1       6.622   0.805   1.799  1.00  0.00           H  
HETATM   73  H36 UNL     1       7.938   0.091   0.851  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.005  -2.982  -1.686  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.715  -5.447  -1.676  1.00  0.00           H  
HETATM   76  H39 UNL     1       1.884  -6.534   0.326  1.00  0.00           H  
HETATM   77  H40 UNL     1       1.320  -5.228   2.362  1.00  0.00           H  
HETATM   78  H41 UNL     1       1.621  -2.798   2.309  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5
CONECT    5    6    9
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8   45   46   47
CONECT    9   10
CONECT   10   11   16   48
CONECT   11   12   49   50
CONECT   12   13   17   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   56
CONECT   16   57   58
CONECT   17   18
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   32   63
CONECT   21   22   64
CONECT   22   23   23   24
CONECT   24   25   31   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   29   30
CONECT   30   31   70   71
CONECT   31   72   73
CONECT   32   33   33   37
CONECT   33   34   74
CONECT   34   35   35   75
CONECT   35   36   76
CONECT   36   37   37   77
CONECT   37   78
END

HMDB0015584
     RDKit          3D
Maraviroc
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.2276    0.8846   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    1.1447   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    1.5793   -2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    1.7076   -1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650    1.3506   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3286    1.3659    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    0.4057    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8145    2.7532    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.9983   -1.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.5608   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.9287   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.2080    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3124   -0.4109    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.9044    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.8010   -0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4467    1.2065   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.6235   -0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1480    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.6617   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -1.2778    0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7638   -0.8804   -0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -0.1867    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.1165    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.2183   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212    1.1482   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    2.5573   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.0755    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.2732   -0.2907 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    3.3380    1.2300 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    2.1294    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.7450    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.7489    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.4798   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -4.8358   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -5.4455    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -4.7342    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.3718    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    0.8173   -4.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    1.6921   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.1362   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    1.0348    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844    0.3095    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -0.5859    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280    0.8056    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    3.0716    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    3.4442    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9037    2.7647    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    0.8670    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -1.4509   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -1.3651   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.2768    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.9774    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -0.3646    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    1.0105    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.7863    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.3699   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.7787   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.3094   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.9118    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -2.2656    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.4353   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.9340   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.9168    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -1.1325   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.7347   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    1.1347   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    0.7593   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    2.6412   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    3.1743   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    2.5213    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.0965   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.8046    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    0.0913    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.9825   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.4474   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -6.5338    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -5.2284    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -2.7982    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  9  2  1  0
 16 10  1  0
 31 24  1  0
 37 32  1  0
 17 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  1
 21 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Selzentry	HMDB
Pfizer brand OF maraviroc	HMDB
4,4-Difluoro-N-((1S)-3-(exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo(3.2.1)oct-8-yl)-1-phenylpropyl)cyclohexanecarboxamide	HMDB
4,4-Difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidate	Generator
Maraviroc	MeSH

Chemical Formula

C₂₉H₄₁F₂N₅O

Average Molecular Weight

513.6655

Monoisotopic Molecular Weight

513.327917369

IUPAC Name

4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

Traditional Name

selzentry

CAS Registry Number

376348-65-1

SMILES

[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1

InChI Key

GSNHKUDZZFZSJB-HLMSNRGBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Cyclohexyl halide
Aralkylamine
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Azole
Pyrrolidine
1,2,4-triazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Alkyl halide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.3	ALOGPS
logP	3.63	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.88 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	254.958	30932474
DeepCCS	[M+Na]+	230.021	30932474
AllCCS	[M+H]+	224.4	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	225.9	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.1 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1104 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.04 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	146.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1800.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	126.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	395.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	402.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	636.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	947.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1046.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	410.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	517.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	92.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maraviroc	[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1	3917.6	Standard polar	33892256
Maraviroc	[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1	3859.1	Standard non polar	33892256
Maraviroc	[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1	4096.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Maraviroc,1TMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C	3651.2	Semi standard non polar	33892256
Maraviroc,1TMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C	3654.0	Standard non polar	33892256
Maraviroc,1TMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C	4578.5	Standard polar	33892256
Maraviroc,1TBDMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C(C)(C)C	3860.2	Semi standard non polar	33892256
Maraviroc,1TBDMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C(C)(C)C	3855.2	Standard non polar	33892256
Maraviroc,1TBDMS,isomer #1	CC1=NN=C(C(C)C)N1C1C[C@@H]2CC[C@H](C1)N2CC[C@@H](C1=CC=CC=C1)N(C(=O)C1CCC(F)(F)CC1)[Si](C)(C)C(C)(C)C	4626.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Maraviroc GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-5789500000-c1fbb569f8817687c0fb	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 10V, Positive-QTOF	splash10-03di-1411090000-7a0ec5b8cdb242a77d7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 20V, Positive-QTOF	splash10-004j-4932110000-8239e50aff7b5b385348	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 40V, Positive-QTOF	splash10-002g-9700000000-e3fbb3c26ff2f159ba12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 10V, Negative-QTOF	splash10-03di-0100090000-0e449cf10d4204b39ea5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 20V, Negative-QTOF	splash10-0459-1932530000-4b2b3bf87eab8b4ea67c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 40V, Negative-QTOF	splash10-016r-3922000000-8e4bd2a074ad53969a06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 10V, Positive-QTOF	splash10-03di-0000090000-396f6c6cc48f4b58c580	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 20V, Positive-QTOF	splash10-03di-0032290000-6567eec1e19f082e1b00	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 40V, Positive-QTOF	splash10-01r2-1900110000-60c11a36c4f938f71cf9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 10V, Negative-QTOF	splash10-03di-0301090000-42af13f3f4888f175f96	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 20V, Negative-QTOF	splash10-03k9-3830590000-f63b8373e1a88dacc74d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maraviroc 40V, Negative-QTOF	splash10-01xx-4840920000-a408d897f59b74eddc6b	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04835	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04835	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2273675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maraviroc

METLIN ID

Not Available

PubChem Compound

3002977

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Abel S, Back DJ, Vourvahis M: Maraviroc: pharmacokinetics and drug interactions. Antivir Ther. 2009;14(5):607-18. [PubMed:19704163 ]
Abel S, Jenkins TM, Whitlock LA, Ridgway CE, Muirhead GJ: Effects of CYP3A4 inducers with and without CYP3A4 inhibitors on the pharmacokinetics of maraviroc in healthy volunteers. Br J Clin Pharmacol. 2008 Apr;65 Suppl 1:38-46. doi: 10.1111/j.1365-2125.2008.03134.x. [PubMed:18333864 ]
Mannu J, Jenardhanan P, Mathur PP: A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs. J Mol Model. 2011 Aug;17(8):1847-54. doi: 10.1007/s00894-010-0890-6. Epub 2010 Nov 16. [PubMed:21080015 ]

Enzyme Details

2. C-C chemokine receptor type 5

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for a number of inflammatory CC-chemokines including MIP-1-alpha, MIP-1-beta and RANTES and subsequently transduces a signal by increasing the intracellular calcium ion level. May play a role in the control of granulocytic lineage proliferation or differentiation. Acts as a coreceptor (CD4 being the primary receptor) for HIV-1 R5 isolates
Gene Name:: CCR5
Uniprot ID:: P51681
Molecular weight:: 40523.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Levy JA: HIV pathogenesis: 25 years of progress and persistent challenges. AIDS. 2009 Jan 14;23(2):147-60. doi: 10.1097/QAD.0b013e3283217f9f. [PubMed:19098484 ]
Agrawal-Gamse C, Lee FH, Haggarty B, Jordan AP, Yi Y, Lee B, Collman RG, Hoxie JA, Doms RW, Laakso MM: Adaptive mutations in a human immunodeficiency virus type 1 envelope protein with a truncated V3 loop restore function by improving interactions with CD4. J Virol. 2009 Nov;83(21):11005-15. doi: 10.1128/JVI.01238-09. Epub 2009 Aug 19. [PubMed:19692476 ]
Napier C, Sale H, Mosley M, Rickett G, Dorr P, Mansfield R, Holbrook M: Molecular cloning and radioligand binding characterization of the chemokine receptor CCR5 from rhesus macaque and human. Biochem Pharmacol. 2005 Dec 19;71(1-2):163-72. Epub 2005 Nov 18. [PubMed:16298345 ]

Showing metabocard for Maraviroc (HMDB0015584)

MOL for HMDB0015584 (Maraviroc)

3D MOL for HMDB0015584 (Maraviroc)

3D SDF for HMDB0015584 (Maraviroc)

3D-SDF for HMDB0015584 (Maraviroc)

PDB for HMDB0015584 (Maraviroc)

3D PDB for HMDB0015584 (Maraviroc)

SMILES for HMDB0015584 (Maraviroc)

INCHI for HMDB0015584 (Maraviroc)

Structure for HMDB0015584 (Maraviroc)

3D Structure for HMDB0015584 (Maraviroc)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References