Navitoclax dihydrochlorideProduct ingredient for Navitoclax
- Name
- Navitoclax dihydrochloride
- Drug Entry
- Navitoclax
Navitoclax 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.
- Accession Number
- DBSALT003295
- Structure
Structure for Navitoclax dihydrochloride (DBSALT003295)
- Synonyms
- (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 bis-hydrochloride / (R)-4-(3-morpholin-4-yl-l-phenylsulfanylmenthyl-propylamino)-N-(4-{4-[2-(4-chlorophenyl)-5,5-dimethylcyclohex-l-enylmethyl]-piperazin-l-yl}-benzoyl)-3-trifluoromethanesulfonylbenzenesulfonamide bis-hydrochloride / 4-(4-((2-(4-CHLOROPHENYL)-5,5-DIMETHYLCYCLOHEX-1-EN-1-YL)METHYL)PIPERAZIN-1-YL)-N-((4- (((1R)-3-(MORPHOLIN-4-YL)-1-((PHENYLSULFANYL)METHYL)PROPYL)AMINO)-3-((TRIFLUOROMETHYL)SULFONYL)PHENYL)SULFONYL)BENZAMIDE DIHYDROCHLORIDE / 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 DIHYDROCHLORIDE / BENZAMIDE, 4-(4-((2-(4-CHLOROPHENYL)-5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)METHYL)-1- PIPERAZINYL)-N-((4-(((1R)-3-(4-MORPHOLINYL)-1-((PHENYLTHIO)METHYL)PROPYL)AMINO)-3- ((TRIFLUOROMETHYL)SULFONYL)PHENYL)SULFONYL)-, HYDROCHLORIDE (1:2)
- External IDs
- A-855071.3
- UNII
- W8FZ00AY2S
- CAS Number
- 1093851-28-5
- Weight
- Average: 1047.53
Monoisotopic: 1045.2488657 - Chemical Formula
- C47H57Cl3F3N5O6S3
- InChI Key
- WDVGRPCSLPVWKC-VROLVAQFSA-N
- InChI
- InChI=1S/C47H55ClF3N5O6S3.2ClH/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);2*1H/t38-;;/m1../s1
- IUPAC Name
- 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-trifluoromethanesulfonylbenzenesulfonyl)benzamide dihydrochloride
- SMILES
- Cl.Cl.CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1
- External Links
- ChemSpider
- 28528348
- ChEMBL
- CHEMBL2105690
- Predicted Properties
Property Value Source logP 8.22 Chemaxon pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) 8.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 128.36 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 256.36 m3·mol-1 Chemaxon Polarizability 101.5 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon