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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:42 UTC

HMDB ID

HMDB0014686

Secondary Accession Numbers

HMDB14686

Metabolite Identification

Common Name

Adinazolam

Description

Adinazolam is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative, and antidepressant properties. Adinazolam was developed by Dr. Jackson B. Hester, who was seeking to enhance the antidepressant properties of alprazolam, which he also developed.Adinazolam binds to peripheral-type benzodiazepine receptors which interact allosterically with GABA receptors. This potentiates the effects of the inhibitory neurotransmitter GABA, increasing the inhibition of the ascending reticular activating system and blocking the cortical and limbic arousal that occurs following stimulation of the reticular pathways.

Structure

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

546
  Mrv0541 02231214452D          

 25 28  0  0  0  0            999 V2000
    1.6500    0.4541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -1.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0014686
     RDKit          3D
Adinazolam
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.2207    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.0191   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.9819   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.4855    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7473   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.6211   -1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -1.6330   -2.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8047   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.2712   -1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.7125   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.6262    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.6621    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.7279    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    4.0074    2.0490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7793    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.7488   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.1653   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.4428    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.1198    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.3380    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.9325    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -1.2917    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -1.0614   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.6994   -1.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.5672   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.4468    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.6690    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1365    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.8613   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -2.0035   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059   -0.7925   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1463    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.5630    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.6020   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    3.4097    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    1.8562    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.2862    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -0.0291    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298   -1.0941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.7625   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.3548   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.4597   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -1.2622   -3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
  9  5  1  0
 16 10  1  0
 23 18  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

546
  Mrv0541 02231214452D          

 25 28  0  0  0  0            999 V2000
    1.6500    0.4541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -1.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014686

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

> <INCHI_KEY>
GJSLOMWRLALDCT-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN5

> <MOLECULAR_WEIGHT>
351.833

> <EXACT_MASS>
351.125073308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.153075062888746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)dimethylamine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.2406999999999995

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384145210894495

> <JCHEM_PKA_STRONGEST_BASIC>
6.658641192163124

> <JCHEM_POLAR_SURFACE_AREA>
46.31

> <JCHEM_REFRACTIVITY>
112.308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adinazolam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014686
     RDKit          3D
Adinazolam
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.2207    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.0191   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.9819   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.4855    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7473   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.6211   -1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -1.6330   -2.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8047   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.2712   -1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.7125   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.6262    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.6621    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.7279    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    4.0074    2.0490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7793    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.7488   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.1653   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.4428    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.1198    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.3380    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.9325    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -1.2917    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -1.0614   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.6994   -1.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.5672   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.4468    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.6690    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1365    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.8613   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -2.0035   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059   -0.7925   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1463    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.5630    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.6020   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    3.4097    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    1.8562    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.2862    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -0.0291    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298   -1.0941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.7625   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.3548   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.4597   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -1.2622   -3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
  9  5  1  0
 16 10  1  0
 23 18  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 546                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   0.848   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       8.990  -1.196   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       8.456  -5.274   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.760   2.178   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      10.706  -2.984   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      11.432  -1.637   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.602  -0.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  -2.712   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.377  -0.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.259   0.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.088  -3.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.720   0.974   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.220   2.178   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.443  -1.637   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.734   1.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.551   3.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.907  -1.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.550   0.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344  -6.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.934  -5.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.016   3.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.419   4.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.348   5.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.751   6.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.215   6.340   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2    7    8    9                                                  
CONECT    3   11   19   20                                                  
CONECT    4   12   13                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    2   10   14                                                  
CONECT    8    2    5   11                                                  
CONECT    9    2    6   12                                                  
CONECT   10    7   13   15                                                  
CONECT   11    3    8                                                       
CONECT   12    4    9                                                       
CONECT   13    4   10   16                                                  
CONECT   14    7   17                                                       
CONECT   15   10   18                                                       
CONECT   16   13   21   22                                                  
CONECT   17   14   18                                                       
CONECT   18    1   15   17                                                  
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21   16   23                                                       
CONECT   22   16   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   25                                                       
CONECT   25   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0014686
HETATM    1  C1  UNL     1       5.001   0.221   1.222  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.300   0.019  -0.019  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.032  -0.982  -0.777  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.970  -0.485   0.268  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.116  -0.747  -0.887  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.339  -1.621  -1.925  1.00  0.00           N  
HETATM    7  N3  UNL     1       1.266  -1.633  -2.742  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.366  -0.805  -2.273  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.913  -0.271  -1.136  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.272   0.713  -0.331  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.157   1.626   0.154  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.615   2.662   0.902  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.772   2.728   1.115  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -1.497   4.007   2.049  1.00  0.00          CL  
HETATM   15  C10 UNL     1      -1.625   1.779   0.597  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.117   0.749  -0.135  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.131  -0.165  -0.632  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.269  -0.443   0.181  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.495  -0.120   1.469  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.673  -0.338   2.159  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.719  -0.933   1.515  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.558  -1.292   0.199  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.377  -1.061  -0.462  1.00  0.00           C  
HETATM   24  N5  UNL     1      -2.011  -0.699  -1.820  1.00  0.00           N  
HETATM   25  C19 UNL     1      -0.978  -0.567  -2.840  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.225   0.447   1.995  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.599  -0.669   1.471  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.620   1.137   1.112  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.904  -0.861  -1.870  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.796  -2.004  -0.419  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.106  -0.793  -0.566  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.515  -0.146   1.194  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.238  -1.563   0.616  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.182   1.602  -0.070  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.264   3.410   1.314  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.696   1.856   0.692  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.671   0.286   2.067  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.726  -0.029   3.190  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.630  -1.094   2.070  1.00  0.00           H  
HETATM   40  H15 UNL     1      -6.409  -1.763  -0.280  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.285  -1.355  -1.489  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.019   0.460  -3.212  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.139  -1.262  -3.667  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   25
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18   24   24
CONECT   18   19   19   23
CONECT   19   20   37
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   41
CONECT   24   25
CONECT   25   42   43
END

HMDB0014686
     RDKit          3D
Adinazolam
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.2207    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.0191   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.9819   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.4855    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7473   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.6211   -1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -1.6330   -2.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8047   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.2712   -1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.7125   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.6262    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.6621    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.7279    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    4.0074    2.0490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7793    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.7488   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.1653   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.4428    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.1198    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.3380    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.9325    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -1.2917    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -1.0614   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.6994   -1.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.5672   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.4468    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.6690    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    1.1365    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.8613   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -2.0035   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059   -0.7925   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.1463    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.5630    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.6020   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    3.4097    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    1.8562    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.2862    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -0.0291    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298   -1.0941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.7625   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.3548   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.4597   -3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -1.2622   -3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
  9  5  1  0
 16 10  1  0
 23 18  1  0
 25  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-S-triazolo(4,3-a)(1,4)benzodiazepine	ChEBI
Adinazolamum	ChEBI

Chemical Formula

C₁₉H₁₈ClN₅

Average Molecular Weight

351.833

Monoisotopic Molecular Weight

351.125073308

IUPAC Name

({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)dimethylamine

Traditional Name

adinazolam

CAS Registry Number

37115-32-5

SMILES

CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

InChI Identifier

InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

InChI Key

GJSLOMWRLALDCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,2,4-triazolo[4,3-a][1,4]benzodiazepines

Alternative Parents

Substituents

1,2,4-triazolo[4,3-a][1,4]benzodiazepine
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Ketimine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organohalogen compound
Imine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organochloride
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

triazolobenzodiazepine (CHEBI:251412 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014686)

Source

Exogenous

Exogenous (HMDB: HMDB0014686)

Process

Not Available

Role

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	0.067 g/L	Not Available
LogP	4.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.24	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	6.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.31 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	212.733	30932474
DeepCCS	[M+Na]+	187.96	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	185.1	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.	4.38 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5727 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	150.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	903.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	228.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	321.4 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	348.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	806.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	792.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	219.8 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	923.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.6 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	55.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adinazolam	CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	4105.0	Standard polar	33892256
Adinazolam	CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	3090.2	Standard non polar	33892256
Adinazolam	CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12	2971.7	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 - Adinazolam GC-MS (Non-derivatized) - 70eV, Positive	splash10-05nf-9033000000-0dc8d0feb0b685bc12ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adinazolam 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 10V, Positive-QTOF	splash10-0udi-0009000000-acca3b4d4884fba51706	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 20V, Positive-QTOF	splash10-0pb9-1019000000-7c41944a85dcc729e45f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 40V, Positive-QTOF	splash10-0hfx-3190000000-b82f1f870cf76916bf20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 10V, Negative-QTOF	splash10-0udi-0049000000-fb3a7658eafc13c094db	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 20V, Negative-QTOF	splash10-0udi-0029000000-1313138f4f4195a6ef1f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 40V, Negative-QTOF	splash10-0udi-5390000000-041b41562f98430e82d1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 10V, Negative-QTOF	splash10-0udi-0009000000-159cbcb4fa8213396998	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 20V, Negative-QTOF	splash10-0udl-0079000000-7e55a3a3ae2a7a4f27f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 40V, Negative-QTOF	splash10-001l-8093000000-1bad2fb50e123dce6fb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 10V, Positive-QTOF	splash10-0udi-0009000000-aa3e66600d2c48d83b92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 20V, Positive-QTOF	splash10-0udi-0009000000-7bacef72504159c67183	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adinazolam 40V, Positive-QTOF	splash10-057i-2092000000-e2d272101c1e0ddf2ef4	2021-09-24	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 DB00546	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00546	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00546

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adinazolam

METLIN ID

Not Available

PubChem Compound

37632

PDB ID

Not Available

ChEBI ID

251412

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

Lahti RA, Sethy VH, Barsuhn C, Hester JB: Pharmacological profile of the antidepressant adinazolam, a triazolobenzodiazepine. Neuropharmacology. 1983 Nov;22(11):1277-82. [PubMed:6320036 ]
Sethy VH, Collins RJ, Daniels EG: Determination of biological activity of adinazolam and its metabolites. J Pharm Pharmacol. 1984 Aug;36(8):546-8. [PubMed:6148400 ]
File SE, Pellow S: Triazolobenzodiazepines antagonize the effects of anxiogenic drugs mediated at three different central nervous system sites. Neurosci Lett. 1985 Oct 24;61(1-2):115-9. [PubMed:2867497 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

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

Enzyme Details

2. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Enzyme Details

3. Gamma-aminobutyric acid receptor subunit gamma-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRG2
Uniprot ID:: P18507
Molecular weight:: 54161.8

References

Enzyme Details

4. Gamma-aminobutyric acid receptor subunit alpha-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular weight:: 51801.4

References

Enzyme Details

5. Gamma-aminobutyric acid receptor subunit alpha-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA2
Uniprot ID:: P47869
Molecular weight:: 51325.9

References

Enzyme Details

6. Gamma-aminobutyric acid receptor subunit alpha-3

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA3
Uniprot ID:: P34903
Molecular weight:: 55164.1

References

Enzyme Details

7. Gamma-aminobutyric acid receptor subunit alpha-5

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA5
Uniprot ID:: P31644
Molecular weight:: 52145.6

References

Enzyme Details

8. Gamma-aminobutyric acid receptor subunit beta-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRB1
Uniprot ID:: P18505
Molecular weight:: 54234.1

References

Enzyme Details

9. Gamma-aminobutyric acid receptor subunit beta-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRB2
Uniprot ID:: P47870
Molecular weight:: 59149.9

References

Enzyme Details

10. Gamma-aminobutyric acid receptor subunit beta-3

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRB3
Uniprot ID:: P28472
Molecular weight:: 54115.0

References

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Adinazolam (HMDB0014686)

MOL for HMDB0014686 (Adinazolam)

3D MOL for HMDB0014686 (Adinazolam)

3D SDF for HMDB0014686 (Adinazolam)

3D-SDF for HMDB0014686 (Adinazolam)

PDB for HMDB0014686 (Adinazolam)

3D PDB for HMDB0014686 (Adinazolam)

SMILES for HMDB0014686 (Adinazolam)

INCHI for HMDB0014686 (Adinazolam)

Structure for HMDB0014686 (Adinazolam)

3D Structure for HMDB0014686 (Adinazolam)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References