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ABT 263 (923564-51-6)

Identification
Name:ABT 263
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
CAS:923564-51-6
Molecular Formula: C47H55ClF3N5O6S3
Molecular Weight: 974.61
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
Molecular Structure: (C47H55ClF3N5O6S3) 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-mo...
Properties
Density:1.41 g/cm3
Refractive index:1.654
Appearance:pale yellow solid
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, the product's categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds.

Physical properties about 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

Usage:A novel inhibitor of antiapoptotic BCL-2 proteins; a new promising anticancer drug candidate.
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