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Venetoclax (ABT-199)

CAT: 0957-S8048-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S8048-01Size:5 mg
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Description
Venetoclax (ABT-199, GDC-0199) is a Bcl-2-selective inhibitor with Ki of <0.01 nM in cell-free assays, >4800-fold more selective versus Bcl-xL and Bcl-w, and no activity to Mcl-1. Venetoclax is reported to induce cell growth suppression, apoptosis, cell cycle arrest, and autophagy in triple negative breast cancer MDA-MB-231 cells. Phase 3.
CAS Number
1257044-40-8
Synonyms
GDC-0199
Target
Bcl-2
Activity
Apoptosis
Molecular Formula
C45H50ClN7O7S
Storage Conditions
2 years -80 in solvent

Chemical Information

Venetoclax

Venetoclax is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as a B-cell lymphoma 2 inhibitor, an antineoplastic agent and an apoptosis inducer. It is an aromatic ether, a C-nitro compound, a pyrrolopyridine, a N-alkylpiperazine, a N-arylpiperazine, a member of oxanes, a member of monochlorobenzenes and a N-sulfonylcarboxamide.

CAS Number1257044-40-8
PubChem CID49846579
IUPAC Name4-[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
Molecular FormulaC45H50ClN7O7S
Molecular Weight868.4
XLogP8.2
Topological Polar Surface Area183
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count61
Formal Charge0
Complexity1640
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
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
Chemical Structure
2D Structure
2D structure of Venetoclax
CAS: 1257044-40-8
CID: 49846579
Formula: C45H50ClN7O7S
MW: 868.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight868.4
XLogP38.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass867.3180958
Monoisotopic Mass867.3180958
Topological Polar Surface Area183 Ų
Heavy Atom Count61
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS384107-01ABT-199 (Venetoclax)
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A12500-1000ABT-199 (Venetoclax) 1g
A12500-10ABT-199 (Venetoclax) 10mg
A12500-5ABT-199 (Venetoclax) 5mg
A12500-100ABT-199 (Venetoclax) 100mg
A12500-500ABT-199 (Venetoclax) 500mg
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