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Venetoclax | 1257044-40-8

1257044-40-8
Product name:Venetoclax
CAS No:1257044-40-8
MF:C45H50N7O7SCl
MW:868.4392
MDL:MFCD23160052
CID:2083391
Introduction
Venetoclax (abt-199; gdc-0199) is a highly potent, selective and orally effective Bcl-2 inhibitor with a ki less than 0.01 nm Venetoclax can induce autophagy
Names and Identifiers
  • ABT-199
  • ABT-199 (GDC-0199)
  • 2-(1H-Pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(3-nitro-4-((tetrahydro-2H-pyran-4-yl)methy
  • 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide (
  • 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
  • ABT 199
  • ABT-199 API
  • Sulfuric acid mono[(1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl] ester
  • Venetoclax(ABT-199)
  • CS-1155
  • GDC0199
  • GDC-0199
  • UNII-N54AIC43PW
  • Venetoclax
  • 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-benzamide
  • ABT-199 Venetoclax
  • MDL:MFCD23160052
  • InChIKey:LQBVNQSMGBZMKD-UHFFFAOYSA-N
  • 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)
  • SMILES:O=C(NS(=O)(C1=CC=C(NCC2CCOCC2)C([N+]([O-])=O)=C1)=O)C3=CC=C(N4CCN(CC5=C(C6=CC=C(Cl)C=C6)CC(C)(C)CC5)CC4)C=C3OC7=CN=C(NC=C8)C8=C7
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 867.31800
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Rotatable Bond Count: 14
  • Heavy Atom Count: 61

Experimental Properties

  • LogP: 10.91460
  • PSA: 186.58000
  • Solubility: Insuluble (6.3E-6 g/L) (25 ºC),
  • Density: 1.340±0.06 g/cm3 (20 ºC 760 Torr),
Security Information
  • Hazard Statement:H302-H315-H319-H335
  • Warning Statement:P261-P305+P351+P338
  • Storage Condition:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
  • Signal Word:Warning
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    (CAS:1257044-40-8)Venetoclax

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