Details of the Drug

General Information of Drug (ID: DMH75AO)

Drug Name
3-(4-Hydroxyphenyl)-7-isopropoxychromen-4-one
Synonyms
CHEMBL115109; 97846-18-9; 4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-(1-methylethoxy)-; ACMC-20m1ro; 3-(4-Hydroxyphenyl)-7-isopropoxychromen-4-one; SCHEMBL1701110; CTK3G8070; DTXSID70440494; 7-Isopropoxy-4'-hydroxyisoflavone; BDBM50104874; ZINC13864225; AKOS030553087; 3-(4-Hydroxy-phenyl)-7-isopropoxy-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) 296.3
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H16O4
IUPAC Name
3-(4-hydroxyphenyl)-7-propan-2-yloxychromen-4-one
Canonical SMILES
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
InChI
InChI=1S/C18H16O4/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-11,19H,1-2H3
InChIKey
DEQMUPGWSXUDKV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10469827
ChEBI ID
CHEMBL115109
CAS Number
97846-18-9
TTD ID
D0O9UY
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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.