CAS 10540-29-1|CAS 13002-65-8|{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine|{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine|[Z]-1-[p-Dimethylaminoethoxyphenyl]-1,2-diphen...

General Information

Structure

Molecular Formula

C₂₆H₂₉NO

Molecular Mass

371.51456

Exact Mass

371.22491455

Charge

InChI

InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3

InChIKey

NKANXQFJJICGDU-UHFFFAOYSA-N

Canonic Smiles

CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1

Isomeric Smiles

CC/C(=C(/c1ccccc1)\c1ccc(OCCN(C)C)cc1)/c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2851102

LogD (pH = 7.4)

4.971639

Log P

6.351222

Molar Refractivity

128.4308

Polarizability

46.4946

Polar Surface Area

12.47

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC Traditional name

{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine trans-tamoxifen

IUPAC name

{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine (2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

Synonyms

[Z]-1-[p-Dimethylaminoethoxyphenyl]-1,2-diphenyl-1-buteneTAMOXIFEN FREE BASE(Z)-2-[4-(1,2-二苯基-1-丁烯)苯氧基]-N,N-二甲基乙胺(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene(Z)-1-(对二甲基氨基乙氧基苯基)-1,2-二苯基-1-丁烯他莫昔芬trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamineTamoxifen2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-ethylamine{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine2-[4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-ethanaminecis-Tamoxifen(E)-Tamoxifen

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties

Product Information

Pharmacology Properties

Gene Information

human ... ESR1(2099)

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02156738

Free Base

Sigma Aldrich

281611

Biochem/physiol Actions
Protein kinase C inhibitor. Induces apoptosis in human malignant glioma cell lines. Tamoxifen and its metabolite 4-hydroxytamoxifen are selective estrogen response modifiers (SERMs) that act as estrogen antagonists in mammary gland. Blocks estradiol-stimulated VEGF production in breast tumor cells.

TRC

T006010

Antineoplastic.

Molecule Details

References

PubChem Literature

From Data Sources

• Shiina, I., et al.: Bioorg. Med. Chem., 15, 7599 (2000)

• Bakken, G., et al.: J. Med. Chem., 43, 4534 (2000)

• Asikainen, A., et al.: Environ. Sci. Technol., 38, 6724 (2000)

References

Bioactivity