Details of the Drug

General Information of Drug (ID: DM76BXY)

• Drug Name: Tamoxifen ethyl bromide
• Synonyms: Tamoxifen ethyl bromide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 480.5
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 9
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C28H34BrNO
  IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-ethyl-dimethylazanium;bromide
  Canonical SMILES: CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)CC)/C3=CC=CC=C3.[Br-]
  InChI: InChI=1S/C28H34NO.BrH/c1-5-27(23-13-9-7-10-14-23)28(24-15-11-8-12-16-24)25-17-19-26(20-18-25)30-22-21-29(3,4)6-2;/h7-20H,5-6,21-22H2,1-4H3;1H/q+1;/p-1/b28-27-
  InChIKey: BXPXDYCXXNBOQW-LXCLTORNSA-M
• Cross-matching ID:
  PubChem CID: 49863610
  TTD ID: D0C6UR

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]

References

• [1] Genomic action of permanently charged tamoxifen derivatives via estrogen receptor-alpha. Bioorg Med Chem. 2010 Aug 1;18(15):5593-601.
• [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.