Details of the Drug

General Information of Drug (ID: DM491YV)

Drug Name
3-((1H-imidazol-1-yl)methyl)-9H-xanthen-9-one
Synonyms CHEMBL350922; 3-((1H-imidazol-1-yl)methyl)-9H-xanthen-9-one; BDBM50097364; 3-Imidazol-1-ylmethyl-xanthen-9-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) 276.29
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H12N2O2
IUPAC Name
3-(imidazol-1-ylmethyl)xanthen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=C(C=C3)CN4C=CN=C4
InChI
InChI=1S/C17H12N2O2/c20-17-13-3-1-2-4-15(13)21-16-9-12(5-6-14(16)17)10-19-8-7-18-11-19/h1-9,11H,10H2
InChIKey
GFCUIFVKCOEHQN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10588478
TTD ID
D04WJN

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 Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigation. J Med Chem. 2010 Jul 22;53(14):5347-51.