chempirical

ABT 199

C45H50ClN7O7SCAS 1257044-40-8868.45 g/mol

Open in Covalent MOL file
NNONHSOOHNON+OO−OHNNCl
AlkeneAryl halideEtherNitroSecondary amineTertiary amine

Properties

Molecular formula
C45H50ClN7O7S
Molar mass
868.45 g/mol
Exact mass
867.3181 Da
logP
9.19Crippen estimate
Polar surface area
175.5 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
13

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1257044-40-8
SMILES
CC1(C)CCC(CN2CCN(c3ccc(C(O)=NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Benzamide, 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)-
  • 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
  • GDC 0199
  • Venetoclax
  • Venclexta
  • Venclyxto
  • RG 7601
  • RG7601
  • RG-7601

Work with ABT 199

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid1235865-77-659 % similar 3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide1228779-96-133 % similar Navitoclax923564-51-632 % similar 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-031 % similar 1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine dihydrochloride1628047-87-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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