1XJ

4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide


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Chemical Component Summary

Name4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
Identifiers4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
FormulaC47 H55 Cl F3 N5 O6 S3
Molecular Weight974.613
TypeNON-POLYMER
Isomeric SMILESCC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
InChIInChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
InChIKeyJLYAXFNOILIKPP-KXQOOQHDSA-N

Chemical Details

Formal Charge0
Atom Count120
Chiral Atom Count1
Bond Count126
Aromatic Bond Count24

Drug Info: DrugBank

DrugBank IDDB12340 
NameNavitoclax
Groups investigational
DescriptionNavitoclax has been used in trials studying the treatment and basic science of Solid Tumors, Non-Hodgkin's Lymphoma, EGFR Activating Mutation, Chronic Lymphoid Leukemia, and Hematological Malignancies, among others. Navitoclax is an orally bioavailable small molecule inhibitor of Bcl-2 family proteins. It is a substance being studied in the treatment of lymphomas and other types of cancer. It blocks some of the enzymes that keep cancer cells from dying.
Synonyms
  • Navitoclax
  • Navitoclax dihydrochloride
  • (R)-4-(3-Morpholin-4-Yl-1-Phenylsulfanylmethyl-Propylamino)-N-(4-{4-[2-(4-Chlorophenyl)-5,5-Dimethylcyclohex-1-Enylmethyl]-Piperazin-1-Yl}-Benzoyl)-3-Trifluoromethanesulfonylbenzenesulfonamide
Categories
  • Amides
  • Amines
  • Antineoplastic Agents
  • Sulfones
  • Sulfur Compounds
CAS number923564-51-6

Drug Targets

NameTarget SequencePharmacological ActionActions
Apoptosis regulator Bcl-2MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFS...unknowninhibitor
Bcl-2-like protein 2MATPASAPDTRALVADFVGYKLRQKGYVCGAGPGEGPAADPLHQAMRAAG...unknown
Bcl2 antagonist of cell deathMFQIPEFEPSEQEDSSSAERGLGPSPAGDGPSGSGKHHRQAPGLLWDASH...unknown
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 CHEMBL443684
PubChem 24978538
ChEMBL CHEMBL443684
ChEBI CHEBI:94128