Details of the Drug

General Information of Drug (ID: DM91W2K)

Drug Name
3,4-bis(3,4-dimethoxyphenyl)furan-2(5H)-one
Synonyms CHEMBL1098382; 3,4-bis(3,4-dimethoxyphenyl)furan-2(5H)-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) 356.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H20O6
IUPAC Name
3,4-bis(3,4-dimethoxyphenyl)-2H-furan-5-one
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)OC2)C3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C20H20O6/c1-22-15-7-5-12(9-17(15)24-3)14-11-26-20(21)19(14)13-6-8-16(23-2)18(10-13)25-4/h5-10H,11H2,1-4H3
InChIKey
FGMQIGBHXSBGMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11760063
TTD ID
D07JKK

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 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.