General Information of the Compound
Compound ID
CP0903791
Compound Name
SID495024
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Synonyms
(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N,N-trimethylethanaminium iodide
107256-99-5
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide
AC1MHWIV
CHEMBL1213783
Ethanaminium, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N,N-trimethyl-, iodide, (Z)-
MLS002701640
N-Methyltamoxifen iodide
NSC-630510
NSC630510
PXJJOGITBQXZEQ-JTHROIFXSA-M
Tamoxifen methiodide
Tamoxifen methyl iodide
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Structure
Formula
C27H32INO
Molecular Weight
513.463
Canonical SMILES
CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-]
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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-;
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InChIKey
PXJJOGITBQXZEQ-JTHROIFXSA-M
CAS
107256-99-5
Physicochemical Property
logP
3.1447
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
9.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3033898
SID: 14884851
ChEMBL ID
CHEMBL1213783
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 46.29 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tamoxifen methyl iodide )
Drug Name Tamoxifen methyl iodide
Target(s)
Estrogen receptor (ESR)
Inhibitor