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]
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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
CAS Number: 1614-12-6
TTD ID: D07ANY

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 2C9 (CYP2C9)	OTGLBN29	CP2C9_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 2E1 (CYP2E1)	OTHQ17JG	CP2E1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.
2	In vitro inhibitory effect of 1-aminobenzotriazole on drug oxidations catalyzed by human cytochrome P450 enzymes: a comparison with SKF-525A and ketoconazole. Drug Metab Pharmacokinet. 2003;18(5):287-95.
3	HET0016, a potent and selective inhibitor of 20-HETE synthesizing enzyme. Br J Pharmacol. 2001 Jun;133(3):325-9. doi: 10.1038/sj.bjp.0704101.