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Chemical structure of ABT-199

GC14069

ABT-199

Also known as 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

Venetoclax (ABT-199, GDC-0199) is a selective inhibitor of Bcl-2 with a K i of 0·01 nM in cell-free assays

ChemicalCAS1257044-40-8MW868.44FormulaC45H50ClN7O7S
CAS number
1257044-40-8
Molecular weight
868.44
Formula
C45H50ClN7O7S
Solubility
≥ 43·422mg/mL in DMSO
InChIKey
LQBVNQSMGBZMKD-UHFFFAOYSA-N
Catalogue number
GC14069
Brand
GLPBIO
Computed properties PubChem CID 49846579 · 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 CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)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)C

Computed descriptors from PubChem (CID 49846579), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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