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

Topological Polar Surface Area (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
CAS Number: 97846-18-9
TTD ID: D0O9UY

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Modulators of vascular sex hormone receptors and their effects in estrogen-deficiency states associated with menopause. Recent Pat Cardiovasc Drug Discov. 2008 Nov;3(3):165-86.
3	Reprint of Are all estrogens the same Maturitas. 2008 Sep-Oct;61(1-2):195-201.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5	17alpha-Ethinylestradiol hinders nucleotide excision repair in zebrafish liver cells. Aquat Toxicol. 2009 Dec 13;95(4):273-8.
6	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 620).
7	Clinical pipeline report, company report or official report of Shionogi (2011).
8	Effect of selective estrogen receptor modulators on cell proliferation and estrogen receptor activities in normal human prostate stromal and epithe... Prostate Cancer Prostatic Dis. 2009;12(4):375-81.