Details of the Drug

General Information of Drug (ID: DM3VYNJ)

Drug Name

3-anilino-5-benzylthio-1,2,4-triazole

Synonyms

3-anilino-5-benzylthio-1,2,4-triazole; CHEMBL243303; SCHEMBL5376882; 1,2,4-Triazole Compound, 6; BDBM17352; QBUZLNWDECJZMT-UHFFFAOYSA-N

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)

282.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H14N4S
IUPAC Name: 3-benzylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
Canonical SMILES: C1=CC=C(C=C1)CSC2=NNC(=N2)NC3=CC=CC=C3
InChI: InChI=1S/C15H14N4S/c1-3-7-12(8-4-1)11-20-15-17-14(18-19-15)16-13-9-5-2-6-10-13/h1-10H,11H2,(H2,16,17,18,19)
InChIKey: QBUZLNWDECJZMT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Methionine aminopeptidase 2 (METAP2)	TTZL0OI	MAP2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore. J Med Chem. 2007 Aug 9;50(16):3777-85.