Details of the Drug

General Information of Drug (ID: DMBKL5O)

• Drug Name: Tamoxifen butyl bromide
• Synonyms: Tamoxifen butyl bromide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 508.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 11
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 2
• Chemical Identifiers:
  Formula: C30H38BrNO
  IUPAC Name: butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium;bromide
  Canonical SMILES: CCCC[N+](C)(C)CCOC1=CC=C(C=C1)/C(=C(/CC)\\C2=CC=CC=C2)/C3=CC=CC=C3.[Br-]
  InChI: InChI=1S/C30H38NO.BrH/c1-5-7-22-31(3,4)23-24-32-28-20-18-27(19-21-28)30(26-16-12-9-13-17-26)29(6-2)25-14-10-8-11-15-25;/h8-21H,5-7,22-24H2,1-4H3;1H/q+1;/p-1/b30-29-
  InChIKey: XHYMZYZWHWNTMN-DHKWPOFJSA-M
• Cross-matching ID:
  PubChem CID: 11547961
  TTD ID: D0S5RI

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.