Details of the Drug

General Information of Drug (ID: DMOS4ZQ)

Drug Name
7-((1H-imidazol-1-yl)methyl)-4H-chromen-4-one
Synonyms CHEMBL158984; 7-((1H-imidazol-1-yl)methyl)-4H-chromen-4-one; ZINC13861991; BDBM50097369; 7-Imidazol-1-ylmethyl-chromen-4-one
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) 226.23
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H10N2O2
IUPAC Name
7-(imidazol-1-ylmethyl)chromen-4-one
Canonical SMILES
C1=CC2=C(C=C1CN3C=CN=C3)OC=CC2=O
InChI
InChI=1S/C13H10N2O2/c16-12-3-6-17-13-7-10(1-2-11(12)13)8-15-5-4-14-9-15/h1-7,9H,8H2
InChIKey
KLOFOSXNENLIKT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10585323
TTD ID
D0DJ3R

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 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.