Tamoxifen

Details

• Internal ID: 49b944ec-b56b-4e3f-aacc-771b50f8b58a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
• SMILES (Canonical): CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
• SMILES (Isomeric): CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
• 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/b26-25-
• InChI Key: NKANXQFJJICGDU-QPLCGJKRSA-N
• Popularity: 46,071 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₉NO
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.224914549 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 7.10

Synonyms

• 10540-29-1
• trans-Tamoxifen
• Crisafeno
• Diemon
• Tamoxifene
• Citofen
• Istubol
• Oncomox
• Retaxim
• Tamoxen
• Valodex
• Tamoxifeno
• Tamoxifenum
• Novaldex
• Tamoxifen (Z)
• Mammaton
• Tamoxifene [INN-French]
• Tamoxifenum [INN-Latin]
• Tamoxifeno [INN-Spanish]
• Tamoplex
• CCRIS 3275
• (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine
• HSDB 6782
• 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
• 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
• EINECS 234-118-0
• Tamoxifen (INN)
• NSC-727681
• Tamoxifen (Standard)
• DTXSID1034187
• UNII-094ZI81Y45
• CHEBI:41774
• 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
• CHEMBL83
• ICI-47699
• Tamizam
• 094ZI81Y45
• (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
• (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC)
• 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine
• C26H29NO
• DTXCID9014187
• EC 234-118-0
• Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-
• Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-
• (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE
• TAMOXIFEN [INN]
• TAMOXIFEN (IARC)
• TAMOXIFEN [IARC]
• (Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine
• (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine
• (z)-2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-n,n-dimethylethanamine
• Tamoxifene (INN-French)
• Tamoxifenum (INN-Latin)
• Tamoxifen [INN:BAN]
• Tamoxifeno (INN-Spanish)
• Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)-
• (E/Z)-Tamoxifen
• 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine
• Ethanamine, 2-(4-((1Z)-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-
• [3H]tamoxifen
• ETHANAMINE, 2-(4-((1Z)-1,2-DIPHENYL-1-BUTEN-1-YL)PHENOXY)-N,N-DIMETHYL-
• Tamoxifen (TN)
• [3H]-tamoxifen
• Tamoplex (TN)
• SMR000059172
• CAS-10540-29-1
• TRANS FORM OF TAMOXIFEN
• ICI 47699
• trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
• ,citrate
• Z-Tamoxifen
• 2-(4-((1Z)-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine
• Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-
• Tamoxifen, 7
• Tocris-0999
• (Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene
• 1ya4
• Tamoxifen, >=99%
• TAMOXIFEN [MI]
• TAMOXIFEN [HSDB]
• Prestwick2_000146
• Prestwick3_000146
• Spectrum5_001417
• Spectrum5_002043
• TAMOXIFEN [VANDF]
• UPCMLD-DP027
• SCHEMBL4084
• TAMOXIFEN [WHO-DD]
• BIDD:PXR0003
• Lopac0_001203
• BSPBio_000252
• BSPBio_001150
• BSPBio_001982
• MLS001332535
• MLS001332536
• BIDD:ER0008
• BIDD:GT0009
• Tamoxifen, analytical standard
• BPBio1_000278
• GTPL1016
• GTPL5384
• BDBM20607
• cid_2733526
• L02BA01
• cMAP_000044
• HMS1362J11
• HMS1792J11
• HMS1990J11
• HMS2090N08
• HMS2232C12
• HMS3261D09
• HMS3403J11
• HMS3411P04
• HY-13757AR
• 7728-73-6
• ICI47699
• Tox21_201243
• Tox21_300539
• Tox21_500494
• (Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine
• 1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene
• HB0601
• HY-13757A
• NSC727681
• AKOS022143035
• AM84324
• CCG-205277
• DB00675
• FD12063
• KS-1472
• LP00494
• SDCCGSBI-0051170.P007
• ICI47699;Z-Tamoxifen;trans-Tamoxifen
• IDI1_000258
• IDI1_002170
• QTL1_000079
• NCGC00024928-01
• NCGC00024928-03
• NCGC00024928-04
• NCGC00024928-05
• NCGC00024928-07
• NCGC00024928-08
• NCGC00024928-09
• NCGC00024928-10
• NCGC00024928-11
• NCGC00024928-12
• NCGC00024928-13
• NCGC00024928-14
• NCGC00024928-15
• NCGC00024928-16
• NCGC00024928-17
• NCGC00024928-18
• NCGC00024928-19
• NCGC00024928-39
• NCGC00024928-40
• NCGC00254455-01
• NCGC00258795-01
• NCGC00261179-01
• AC-35768
• BT164438
• SBI-0051170.P004
• CS-0694848
• C07108
• D08559
• AB00053547-16
• AB00053547-17
• AB00053547-18
• AB00053547_19
• AB00053547_20
• EN300-1273241
• A801229
• L024126
• Q412178
• W-108788
• BRD-K93754473-001-02-9
• BRD-K93754473-048-04-6
• BRD-K93754473-048-05-3
• BRD-K93754473-048-10-3
• ETHYL3-(4-HYDROXY-3-METHOXYPHENYL)PROPIONATE
• Tamoxifen, certified reference material, TraceCERT(R)
• Z2527624834
• 1-p-beta-dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene
• (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)phenoxy)-N,N-dimethylethanamine
• (Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine
• (Z)-2-(4-(1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine
• 2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine
• 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4931	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	5 nM	Ki	via Super-PRED
CHEMBL612409	Q15125	Anti-estrogen binding site (AEBS)	12 nM	IC50	via Super-PRED
CHEMBL2311238	Q9BY08	Emopamil-binding protein-like	2.8 nM	Ki	via Super-PRED
CHEMBL206	P03372	Estrogen receptor alpha	1.5 nM	IC50	via Super-PRED
CHEMBL242	Q92731	Estrogen receptor beta	79.7 nM	IC50	via Super-PRED
CHEMBL3429	P11474	Estrogen-related receptor alpha	200 nM	IC50	via Super-PRED
CHEMBL1835	P24557	Thromboxane-A synthase	916 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.31%	90.17%
CHEMBL4208	P20618	Proteasome component C5	93.39%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.50%	94.62%
CHEMBL240	Q12809	HERG	92.02%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.66%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL228	P31645	Serotonin transporter	84.60%	95.51%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.30%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.59%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.45%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2733526
• LOTUS: LTS0224074
• wikiData: Q412178