CTX

(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE

Created: 2005-01-14
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count59
Aromatic Bond Count18
2D diagram of CTX
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Chemical Component Summary

Name(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE
SynonymsTRANS FORM OF TAMOXIFEN
Systematic Name (OpenEye OEToolkits)2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine
FormulaC26 H29 N O
Molecular Weight371.515
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C
SMILESCACTVS3.341CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3
SMILESOpenEye OEToolkits1.5.0CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3
Canonical SMILESCACTVS3.341 CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3
Canonical SMILESOpenEye OEToolkits1.5.0 CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
InChIInChI1.03 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-
InChIKeyInChI1.03 NKANXQFJJICGDU-QPLCGJKRSA-N

Drug Info: DrugBank

DrugBank IDDB00675 
NameTamoxifen
Groups approved
DescriptionTamoxifen is a non-steroidal antiestrogen used to treat estrogen receptor positive breast cancers as well as prevent the incidence of breast cancer in high risk populations.[A1025,L7799,L7802] Tamoxifen is used alone or as an adjuvant in these treatments.[L7799,L7802] Tamoxifen may no longer be the preferred treatment for these types of cancers as patients generally have better survival, side effect profiles, and compliance with [anastrozole].[A1026] Tamoxifen was granted FDA approval on 30 December 1977.[L7799]
Synonyms
  • Tamoxifène
  • Tamoxifene
  • 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene
  • Tamoxifen
  • (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine
Brand Names
  • Nuvya
  • Tamone Tab 10mg
  • Nolvadex
  • Tamoxifen Citrate
  • Mylan-tamoxifen
IndicationTamoxifen is indicated to treat estrogen receptor positive metastatic breast cancer in adults, as an adjuvant in the treatment of early stage estrogen receptor positive breast cancer in adults, to reduce the risk of invasive breast cancer after surgery and radiation in adult women with ductal carcinoma in situ.[L7802]
Categories
  • Anti-Estrogens
  • Antineoplastic Agents
  • Antineoplastic Agents, Hormonal
  • Antineoplastic and Immunomodulating Agents
  • BCRP/ABCG2 Substrates
ATC-CodeL02BA01
CAS number10540-29-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Estrogen receptor alphaMTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...unknownantagonist,agonist
Estrogen receptor betaMDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...unknownantagonist,agonist
Protein kinase CMADVFPGNDSTASQDVANRFARKGALRQKNVHEVKDHKFIARFFKQPTFC...unknowninhibitor
Sex hormone-binding globulinMESRGPLATSRLLLLLLLLLLRHTRQGWALRPVLPTQSAHDPPAVHLSNG...unknowninducer
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomeraseMTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLS...unknowninhibitor
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL83
PubChem 2733526
ChEMBL CHEMBL83
ChEBI CHEBI:41774
CCDC/CSD FUPDOJ, FUPDOJ01