4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

• ChemBase ID: 312915
• Molecular Formular: C45H50ClN7O7S
• Molecular Mass: 868.4392
• Monoisotopic Mass: 867.31809566
• SMILES: c1c(ccc(c1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1cc(c(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC1CCOCC1)Oc1cnc2c(c1)cc[nH]2)Cl
• Canonical SMILES: Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC1CCOCC1
• InChI: InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
• InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide
• IUPAC Traditional name: 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-{3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonyl}-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide
• Synonyms: ABT-199 (GDC-0199 )

Database IDs

• CAS Number: 1257044-40-8

CALCULATED PROPERTIES

• Acid pKa: 4.2824554
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 6.738773
• LogD (pH = 7.4): 6.8847723
• Log P: 6.760729
• Molar Refractivity: 238.5853 cm^3
• Polarizability: 91.33794 Å^3
• Polar Surface Area: 172.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Bcl-2

Product Information

• Salt Data: Free Base