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Chemical structure of Venetoclax-d8

GC70114

Venetoclax-d8

Also known as 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Venetoclax-d8 is the deuterated form of Venetoclax· Venetoclax (ABT-199; GDC-0199) is a highly efficient, selective and orally effective Bcl-2 inhibitor with a Ki value less than 0·01 nM· Venetoclax can induce autophagy

ChemicalCAS1257051-06-1MW876.49FormulaC45H42D8ClN7O7S
CAS number
1257051-06-1
Molecular weight
876.49
Formula
C45H42D8ClN7O7S
InChIKey
LQBVNQSMGBZMKD-JYSKPPGCSA-N
Catalogue number
GC70114
Brand
GLPBIO
Computed properties PubChem CID 131971741 · XLogP 8.2 · TPSA 183 Ų · H-bond donors 3
XLogP
8.2
TPSA
183 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
61

SMILES [2H]C1(C(N(C(C(N1CC2=C(CC(CC2)(C)C)C3=CC=C(C=C3)Cl)([2H])[2H])([2H])[2H])C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)([2H])[2H])[2H]

Computed descriptors from PubChem (CID 131971741), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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