Details of the Drug

General Information of Drug (ID: DMS5N6Y)

Drug Name
3-(4-Hydroxyphenyl)-7-isobutoxychromen-4-one
Synonyms SCHEMBL1701136
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) 310.3
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H18O4
IUPAC Name
3-(4-hydroxyphenyl)-7-(2-methylpropoxy)chromen-4-one
Canonical SMILES
CC(C)COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H18O4/c1-12(2)10-22-15-7-8-16-18(9-15)23-11-17(19(16)21)13-3-5-14(20)6-4-13/h3-9,11-12,20H,10H2,1-2H3
InChIKey
WYYSKWHYOXHLTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46914766
TTD ID
D0GH1I

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effects of 7-O substitutions on estrogenic and anti-estrogenic activities of daidzein analogues in MCF-7 breast cancer cells. J Med Chem. 2010 Aug 26;53(16):6153-63.