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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:39:33 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240233

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mizolastine

Description

Mizolastine, also known as mizollen or mistalin, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). In humans, mizolastine is involved in the mizolastine h1-antihistamine action pathway. Mizolastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Mizolastine.

Structure

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


  Mrv1652309201718282D          

 32 36  0  0  0  0            999 V2000
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  2  0  0  0  0
 21  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 23  2  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0240233
     RDKit          3D
Mizolastine
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.1820   -0.6407   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.5138   -0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.4908   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.5248    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.4408    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -0.3344    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.7094   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    1.8569   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.6210   -0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4031    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.4971    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.1337    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.1701    1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.6952    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0780    2.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    1.5998    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.1436    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.6448    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.5797    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    2.0490    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    1.5463    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.9808    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.8072   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.4852   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.9718   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.1752   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.9091   -2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -4.0765   -3.0391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.4408   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.2544   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.1057    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.9804    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.2970   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.0918   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.3670   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.2812    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.2942    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.8277   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.3653    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.2712    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.0365   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.3305   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.8745    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    2.1708    4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259    3.0829    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786    2.9735    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    1.9991   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.9301   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.6672   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4757   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -2.5529   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.0320   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.8668   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.0979    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.6420    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.7181    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0174   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  1  0
  9  3  1  0
 32 10  1  0
 22 14  1  0
 30 24  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  END


  Mrv1652309201718282D          

 32 36  0  0  0  0            999 V2000
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  2  0  0  0  0
 21  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 23  2  0  0  0  0
 27 20  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29  1  1  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 24  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240233

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

> <INCHI_KEY>
PVLJETXTTWAYEW-UHFFFAOYSA-N

> <FORMULA>
C24H25FN6O

> <MOLECULAR_WEIGHT>
432.503

> <EXACT_MASS>
432.207387612

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72151174400655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]pyrimidin-4-ol

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.106743188333335

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.237919352241404

> <JCHEM_PKA_STRONGEST_BASIC>
5.931617246552391

> <JCHEM_POLAR_SURFACE_AREA>
70.31

> <JCHEM_REFRACTIVITY>
123.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolim

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240233
     RDKit          3D
Mizolastine
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.1820   -0.6407   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.5138   -0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.4908   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.5248    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.4408    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -0.3344    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.7094   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    1.8569   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.6210   -0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4031    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.4971    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.1337    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.1701    1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.6952    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0780    2.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    1.5998    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.1436    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.6448    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.5797    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    2.0490    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    1.5463    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.9808    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.8072   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.4852   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.9718   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.1752   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.9091   -2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -4.0765   -3.0391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.4408   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.2544   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.1057    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.9804    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.2970   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.0918   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.3670   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.2812    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.2942    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.8277   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.3653    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.2712    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.0365   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.3305   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.8745    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    2.1708    4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259    3.0829    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786    2.9735    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    1.9991   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.9301   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.6672   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4757   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -2.5529   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.0320   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.8668   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.0979    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.6420    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.7181    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0174   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  1  0
  9  3  1  0
 32 10  1  0
 22 14  1  0
 30 24  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  END

HEADER    PROTEIN                                 20-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-17         0                                  
HETATM    1  C   UNK     0      -5.710   4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.187   6.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.235   9.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.250  -1.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.710  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.741   8.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.020   0.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.710   1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       5.772  10.131   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0      -4.940   0.175   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -7.250   1.509   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -4.940   2.843   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -0.320   2.843   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -9.560   0.175   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   20                                                       
CONECT    5    3   21                                                       
CONECT    6    8   17                                                       
CONECT    7    9   17                                                       
CONECT    8    6   18                                                       
CONECT    9    7   18                                                       
CONECT   10   13   22                                                       
CONECT   11   14   19                                                       
CONECT   12   15   19                                                       
CONECT   13   10   26                                                       
CONECT   14   11   30                                                       
CONECT   15   12   30                                                       
CONECT   16   17   31                                                       
CONECT   17    6    7   16                                                  
CONECT   18    8    9   25                                                  
CONECT   19   11   12   29                                                  
CONECT   20    4   21   27                                                  
CONECT   21    5   20   31                                                  
CONECT   22   10   28   32                                                  
CONECT   23   26   28   29                                                  
CONECT   24   27   30   31                                                  
CONECT   25   18                                                            
CONECT   26   13   23                                                       
CONECT   27   20   24                                                       
CONECT   28   22   23                                                       
CONECT   29    1   19   23                                                  
CONECT   30   14   15   24                                                  
CONECT   31   16   21   24                                                  
CONECT   32   22                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0240233
HETATM    1  C1  UNL     1       3.182  -0.641  -1.988  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.467  -0.514  -0.590  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.860  -0.491  -0.206  1.00  0.00           C  
HETATM    4  N2  UNL     1       5.386  -1.525   0.443  1.00  0.00           N  
HETATM    5  C3  UNL     1       6.707  -1.441   0.772  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.448  -0.334   0.444  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.862   0.709  -0.227  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.548   1.857  -0.591  1.00  0.00           O  
HETATM    9  N3  UNL     1       5.556   0.621  -0.549  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.404  -0.403   0.372  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.419  -1.497   0.365  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.017  -1.134   0.609  1.00  0.00           C  
HETATM   13  N4  UNL     1      -0.255   0.170   1.076  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.541   0.695   1.310  1.00  0.00           C  
HETATM   15  N5  UNL     1      -2.013   1.078   2.537  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.239   1.600   2.439  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.111   2.144   3.378  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.321   2.645   2.994  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.621   2.580   1.652  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.792   2.049   0.685  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.564   1.546   1.102  1.00  0.00           C  
HETATM   22  N6  UNL     1      -2.496   0.981   0.427  1.00  0.00           N  
HETATM   23  C16 UNL     1      -2.567   0.807  -1.001  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.088  -0.485  -1.485  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.311  -0.972  -1.118  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.790  -2.175  -1.628  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.033  -2.909  -2.524  1.00  0.00           C  
HETATM   28  F1  UNL     1      -4.459  -4.076  -3.039  1.00  0.00           F  
HETATM   29  C21 UNL     1      -2.791  -2.441  -2.915  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.336  -1.254  -2.402  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.863   1.106   1.402  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.799   0.980   0.222  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.976  -1.297  -2.445  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.222  -1.092  -2.244  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.271   0.367  -2.479  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.110  -2.281   1.297  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.488  -0.294   0.718  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.321   1.828  -1.248  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.910  -0.365   1.391  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.765  -2.271   1.116  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.493  -2.036  -0.612  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.604  -1.330  -0.299  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.423  -1.874   1.365  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.825   2.171   4.409  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.026   3.083   3.721  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.579   2.973   1.331  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.026   1.999  -0.345  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.514   0.930  -1.391  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.121   1.667  -1.446  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.959  -0.476  -0.433  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.746  -2.553  -1.341  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.198  -3.032  -3.628  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.363  -0.867  -2.695  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.493   2.098   1.600  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.372   0.642   2.297  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.617   1.718   0.254  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.188   1.017  -0.694  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    9    9
CONECT    8   38
CONECT   10   11   32   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   31
CONECT   14   15   15   22
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22
CONECT   22   23
CONECT   23   24   48   49
CONECT   24   25   25   30
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28   29
CONECT   29   30   30   52
CONECT   30   53
CONECT   31   32   54   55
CONECT   32   56   57
END

HMDB0240233
     RDKit          3D
Mizolastine
 57 61  0  0  0  0  0  0  0  0999 V2000
    3.1820   -0.6407   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.5138   -0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.4908   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.5248    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.4408    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -0.3344    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    0.7094   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    1.8569   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.6210   -0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.4031    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.4971    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.1337    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.1701    1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.6952    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.0780    2.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    1.5998    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.1436    3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.6448    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.5797    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    2.0490    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    1.5463    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.9808    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.8072   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.4852   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.9718   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.1752   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.9091   -2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -4.0765   -3.0391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.4408   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.2544   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.1057    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.9804    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.2970   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.0918   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.3670   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.2812    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -0.2942    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.8277   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.3653    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.2712    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.0365   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.3305   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.8745    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    2.1708    4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259    3.0829    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786    2.9735    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    1.9991   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.9301   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.6672   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4757   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -2.5529   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.0320   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.8668   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.0979    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.6420    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.7181    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0174   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  1  0
  9  3  1  0
 32 10  1  0
 22 14  1  0
 30 24  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mizollen	Kegg
Mistalin	MeSH
Mistamine	MeSH
Mizolen	MeSH
Zolim	MeSH
Zolistan	MeSH
MKC 431	HMDB
SL 850324	HMDB
Mizolastine	HMDB, MeSH
Galderma brand OF mizolastine	MeSH, HMDB
Sanofi synthelabo brand OF mizolastine	MeSH, HMDB
Allphar brand OF mizolastine	MeSH, HMDB
Novag brand OF mizolastine	MeSH, HMDB
Schwarz brand OF mizolastine	MeSH, HMDB

Chemical Formula

C₂₄H₂₅FN₆O

Average Molecular Weight

432.503

Monoisotopic Molecular Weight

432.207387612

IUPAC Name

2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]pyrimidin-4-ol

Traditional Name

zolim

CAS Registry Number

108612-45-9

SMILES

CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1

InChI Identifier

InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

InChI Key

PVLJETXTTWAYEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Dialkylarylamine
Aminopyrimidine
Fluorobenzene
Hydroxypyrimidine
Halobenzene
Aminoimidazole
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Piperidine
Pyrimidine
Benzenoid
Imidazole
Azole
Heteroaromatic compound
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240233)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Mizolastine H1-Antihistamine Action (PathBank: SMP0060230)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.63	ALOGPS
logP	5.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	5.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.45 m³·mol⁻¹	ChemAxon
Polarizability	46.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	205.325	31661259
AllCCS	[M-H]-	199.456	31661259
DeepCCS	[M+H]+	197.147	30932474
DeepCCS	[M-H]-	194.789	30932474
DeepCCS	[M-2H]-	228.706	30932474
DeepCCS	[M+Na]+	203.906	30932474
AllCCS	[M+H]+	205.3	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.4	32859911
AllCCS	[M+Na]+	207.9	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	199.5	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.	5.34 minutes	32390414
Predicted by Siyang on May 30, 2022	11.763 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1255.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	119.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	421.7 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	514.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1016.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	316.8 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	1236.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.9 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mizolastine	CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1	4606.5	Standard polar	33892256
Mizolastine	CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1	3676.9	Standard non polar	33892256
Mizolastine	CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1	3716.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mizolastine,1TMS,isomer #1	CN(C1=NC=CC(O[Si](C)(C)C)=N1)C1CCN(C2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)CC1	3758.6	Semi standard non polar	33892256
Mizolastine,1TBDMS,isomer #1	CN(C1=NC=CC(O[Si](C)(C)C(C)(C)C)=N1)C1CCN(C2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)CC1	3924.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mizolastine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mizolastine LC-ESI-qTof , Positive-QTOF	splash10-0a4i-0011900000-375df4a855e43dfec509	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mizolastine LC-ESI-qTof , Positive-QTOF	splash10-001i-0721900000-53e1c9b1a9ae2a2a816d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mizolastine , positive-QTOF	splash10-0a4i-0011900000-375df4a855e43dfec509	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mizolastine , positive-QTOF	splash10-056s-1924000000-3222d3ee56cb73f00360	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mizolastine , positive-QTOF	splash10-001i-0721900000-53e1c9b1a9ae2a2a816d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 10V, Positive-QTOF	splash10-001i-0001900000-0e5d2656f8bcd8e6fa1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 20V, Positive-QTOF	splash10-001i-0202900000-d6b156878fd68891b0b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 40V, Positive-QTOF	splash10-004i-6910000000-f017d9c52b7afbdc1c46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 10V, Negative-QTOF	splash10-001i-0000900000-fc483485f696bcdee646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 20V, Negative-QTOF	splash10-000x-7305900000-bbc66768aebdabf20515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 40V, Negative-QTOF	splash10-006x-9300000000-61079a3121742b38570e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 10V, Negative-QTOF	splash10-001i-0000900000-81d17ba50274d8e0b8f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 20V, Negative-QTOF	splash10-001i-1002900000-c509b3df8a551503dcfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 40V, Negative-QTOF	splash10-01t9-2329600000-fc9cc2eac19fd4b77f44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 10V, Positive-QTOF	splash10-001i-0000900000-4ed9034a988b18f0c28d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 20V, Positive-QTOF	splash10-001i-0000900000-aef04151f343101f583a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizolastine 40V, Positive-QTOF	splash10-0a4i-0329100000-c701769d627b3e3134e9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Mizolastine H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12523

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mizolastine

METLIN ID

Not Available

PubChem Compound

65906

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

Prakash A, Lamb HM: Mizolastine: a review of its use in allergic rhinitis and chronic idiopathic urticaria. BioDrugs. 1998 Jul;10(1):41-63. [PubMed:18020585 ]

Showing metabocard for Mizolastine (HMDB0240233)

MOL for HMDB0240233 (Mizolastine)

3D MOL for HMDB0240233 (Mizolastine)

3D SDF for HMDB0240233 (Mizolastine)

3D-SDF for HMDB0240233 (Mizolastine)

PDB for HMDB0240233 (Mizolastine)

3D PDB for HMDB0240233 (Mizolastine)

SMILES for HMDB0240233 (Mizolastine)

INCHI for HMDB0240233 (Mizolastine)

Structure for HMDB0240233 (Mizolastine)

3D Structure for HMDB0240233 (Mizolastine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra