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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL1213786
TTD ID
D0S5RI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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