Details of the Drug

General Information of Drug (ID: DMNGLM1)

Drug Name
7-[1,2,4]Triazol-4-ylmethyl-chromen-4-one
Synonyms CHEMBL157925; 7-[1,2,4]Triazol-4-ylmethyl-chromen-4-one; 4H-1-Benzopyran-4-one, 7-(4H-1,2,4-triazol-4-ylmethyl)-; BDBM50097361; 331684-17-4
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) 227.22
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H9N3O2
IUPAC Name
7-(1,2,4-triazol-4-ylmethyl)chromen-4-one
Canonical SMILES
C1=CC2=C(C=C1CN3C=NN=C3)OC=CC2=O
InChI
InChI=1S/C12H9N3O2/c16-11-3-4-17-12-5-9(1-2-10(11)12)6-15-7-13-14-8-15/h1-5,7-8H,6H2
InChIKey
QNCWBRMMGXVBEU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10823163
TTD ID
D0L9BT

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 A new class of nonsteroidal aromatase inhibitors: design and synthesis of chromone and xanthone derivatives and inhibition of the P450 enzymes aromatase and 17 alpha-hydroxylase/C17,20-lyase. J Med Chem. 2001 Mar 1;44(5):672-80.