ABT-737 CAS NO.852808-04-9

 ABT-737, with the CAS number 852808-04-9, is also named as Benzamide,4-[4-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]-. Its molecular formula is C₄₂H₄₅ClN₆O₅S₂ and its systematic name is 4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide. What's more, it belongs to the product categories Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. It's also a selective inhibitor of BCL-2, in small cell lung cancer.

The other properties of the ABT-737 are: (1)ACD/LogP: 9.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.39; (4)ACD/LogD (pH 7.4): 6.72; (5)ACD/BCF (pH 5.5): 8799.27; (6)ACD/BCF (pH 7.4): 18861.81; (7)ACD/KOC (pH 5.5): 3640.96; (8)ACD/KOC (pH 7.4): 7804.63; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 146.91 Å²; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 225.84 cm³; (15)Molar Volume: 585.5 cm³; (16)Polarizability: 89.53×10^-24cm³; (17)Surface Tension: 72.7 dyne/cm; (18)Density: 1.38 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(ccc2N[C@H](CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
(2)InChI: InChI=1/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
(3)InChIKey: HPLNQCPCUACXLM-PGUFJCEWBK

 ABT-737, with the CAS number 852808-04-9, is also named as Benzamide,4-[4-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]-. Its molecular formula is C₄₂H₄₅ClN₆O₅S₂ and its systematic name is 4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide. What's more, it belongs to the product categories Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. It's also a selective inhibitor of BCL-2, in small cell lung cancer.

The other properties of the ABT-737 are: (1)ACD/LogP: 9.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.39; (4)ACD/LogD (pH 7.4): 6.72; (5)ACD/BCF (pH 5.5): 8799.27; (6)ACD/BCF (pH 7.4): 18861.81; (7)ACD/KOC (pH 5.5): 3640.96; (8)ACD/KOC (pH 7.4): 7804.63; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 146.91 Å²; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 225.84 cm³; (15)Molar Volume: 585.5 cm³; (16)Polarizability: 89.53×10^-24cm³; (17)Surface Tension: 72.7 dyne/cm; (18)Density: 1.38 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(ccc2N[C@H](CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
(2)InChI: InChI=1/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
(3)InChIKey: HPLNQCPCUACXLM-PGUFJCEWBK