Details of the Drug

General Information of Drug (ID: DMGVPMT)

Drug Name
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
Synonyms CHEMBL598847; 1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole; SCHEMBL10172554
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) 235.28
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H13N3
IUPAC Name
1-[(3-phenylphenyl)methyl]-1,2,4-triazole
Canonical SMILES
C1=CC=C(C=C1)C2=CC=CC(=C2)CN3C=NC=N3
InChI
InChI=1S/C15H13N3/c1-2-6-14(7-3-1)15-8-4-5-13(9-15)10-18-12-16-11-17-18/h1-9,11-12H,10H2
InChIKey
OZOOKYPKFWRQMO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23585406
CAS Number
942154-20-3
TTD ID
D0I5PY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.