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
ChEBI ID
CHEMBL158984
TTD ID
D0DJ3R
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 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.