Details of the Drug

General Information of Drug (ID: DM54V0X)

Drug Name
Tamoxifen methyl iodide
Synonyms
Tamoxifen methiodide; Tamoxifen methyl iodide; CHEMBL1213783; MLS002701640; AC1MHWIV; N-Methyltamoxifen iodide; 107256-99-5; PXJJOGITBQXZEQ-JTHROIFXSA-M; NSC630510; NSC-630510; (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N,N-trimethylethanaminium iodide; 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide; Ethanaminium, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N,N-trimethyl-, iodide, (Z)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 513.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C27H32INO
IUPAC Name
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium;iodide
Canonical SMILES
CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)C)/C3=CC=CC=C3.[I-]
InChI
InChI=1S/C27H32NO.HI/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4;/h6-19H,5,20-21H2,1-4H3;1H/q+1;/p-1/b27-26-;
InChIKey
PXJJOGITBQXZEQ-JTHROIFXSA-M
Cross-matching ID
PubChem CID
3033898
ChEBI ID
CHEMBL1213783
CAS Number
107256-99-5
TTD ID
D0J4ZH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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.