Details of the Drug

General Information of Drug (ID: DM4BFPE)

Drug Name

4-[1-(4-hydroxyphenyl)-2-phenylvinyl]phenol

Synonyms

CHEMBL415864; 1,1-Bis(4-hydroxyphenyl)-2-phenylethylene; 4,4'-(2-Phenylethene-1,1-Diyl)diphenol; 66422-18-2; Bhpe-1,1; 4-[1-(4-hydroxyphenyl)-2-phenylvinyl]phenol; SCHEMBL641985; AC1MI565; CTK5C4724; 4-(1,2-diphenyl-vinyl)-phenol; BDBM50023749; ZINC13492380; Phenol, 4,4'-(phenylethenylidene)bis-; 1,1-bis(4-hydroxyphenyl)-2-phenylethene; 4-[1-(4-hydroxyphenyl)-2-phenylethenyl]phenol

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): 1

Molecular Weight (mw)

288.3

Topological Polar Surface Area (xlogp)

5.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H16O2
IUPAC Name: 4-[1-(4-hydroxyphenyl)-2-phenylethenyl]phenol
Canonical SMILES: C1=CC=C(C=C1)C=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI: InChI=1S/C20H16O2/c21-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-14,21-22H
InChIKey: CKNFKDYCAQZYBQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3017674
CAS Number: 66422-18-2
TTD ID: D07TGS

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	Investigations on estrogen receptor binding. The estrogenic, antiestrogenic, and cytotoxic properties of C2-alkyl-substituted 1,1-bis(4-hydroxyphen... J Med Chem. 2002 Nov 21;45(24):5358-64.
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.