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ABT 263
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Name

ABT 263

 EINECS N/A
CAS No. 923564-51-6 Density 1.41 g/cm3
PSA 170.42000 LogP 11.39950
Solubility N/A Melting Point 114-116 °C
Formula C47H55ClF3N5O6S3 Boiling Point N/A
Molecular Weight 974.63 Flash Point N/A
Transport Information N/A Appearance pale yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 923564-51-6 (ABT 263) Hazard Symbols N/A
Synonyms

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]benzamide;ABT 263;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)-;ABT-263,Navitoclax;Navitoclax;BenzaMide, 4-(4-((2-(4-chlorophenyl)-5,5-diMe;Navitoclax (ABT-263);(S)-4-(4-((4-chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1-biphenyl]-2-yl)methyl)piperazin-1-yl)-N-((4-((4-morpholino-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)benzamide

Article Data 4

ABT 263 Specification

The ABT 263 is an organic compound with the formula C47H55ClF3N5O6S3. The IUPAC name of this chemical is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide. With the CAS registry number 923564-51-6, its product categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. What's more, it's a new promising anticancer drug candidate.

Physical properties about the ABT 263 are: (1)ACD/LogP: 12.14; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 9.01; (4)ACD/LogD (pH 7.4): 9.91; (5)#H bond acceptors: 11; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 15; (8)Polar Surface Area: 170.42 Å2; (9)Index of Refraction: 1.654; (10)Molar Refractivity: 252.34 cm3; (11)Molar Volume: 687.8 cm3; (12)Polarizability: 100.03×10-24cm3; (13)Surface Tension: 66 dyne/cm; (14)Density: 1.41 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
(2)InChI: InChI=1/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
(3)InChIKey: JLYAXFNOILIKPP-KXQOOQHDBT
(4)Std. InChI: InChI=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
(5)Std. InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N

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