Details of the Drug

General Information of Drug (ID: DM9KAI5)

Drug Name
1H-1,2,3-benzotriazol-1-amine
Synonyms
1-aminobenzotriazole; 1614-12-6; 1H-Benzotriazol-1-amine; 1H-benzo[d][1,2,3]triazol-1-amine; 1-Benzotriazolamine; benzotriazol-1-amine; 1H-1,2,3-Benzotriazol-1-amine; 1-Abtz; 1H-1,2,3-Benzotriazol-1-ylamine; UNII-9EFF75BJ1O; NSC 114498; 9EFF75BJ1O; CHEMBL101168; benzotriazolylamine; MFCD00132902; NSC656987; 1-Aminobenzotriazole, 98%; AK-830/25033013; Q-102063; 1-benzotriazolylamine; benzotriazol-1-ylamine; PubChem19954; rarechem aq nn 0550; ACMC-1BVFA; AC1L1BBK; timtec-bb sbb004208; Lopac-A-3940; ABT; 1-Benzotriazolamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 134.14
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H6N4
IUPAC Name
benzotriazol-1-amine
Canonical SMILES
C1=CC=C2C(=C1)N=NN2N
InChI
InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
InChIKey
JCXKHYLLVKZPKE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1367
ChEBI ID
CHEMBL101168
CAS Number
1614-12-6
TTD ID
D07ANY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [1]
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a N'-hydroxyphenylformamidine derivative HET0016 as a potent and selective 20-HETE synthase inhibitor. Bioorg Med Chem Lett. 2001 Dec 3;11(23):2993-5.