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
ChEBI ID
CHEMBL157925
TTD ID
D0L9BT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.