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Navitoclax

CAT: 0926-FN16901-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FN16901-02Size:100 mg
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CAS Number
923564-51-6
Synonyms
4-[4-[[2- (4-Chlorophenyl) -5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[ (1R) -3- (4-morpholinyl) -1-[ (phenylthio) me
MDL Number
MFCD28988895
Smiles
CC1 (CCC (=C (C1) CN2CCN (CC2) C3=CC=C (C=C3) C (=O) NS (=O) (=O) C4=CC (=C (C=C4) N[C@H] (CCN5CCOCC5) CSC6=CC=CC=C6) S (=O) (=O) C (F) (F) F) C7=CC=C (C=C7) Cl) C
Molecular Formula
C47H55ClF3N5O6S3
Molecular Weight
974.62 g/mol
Controlled
No

Chemical Information

Abt 263

Navitoclax is a N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. It has a role as a B-cell lymphoma 2 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of piperazines, an aryl sulfide, a sulfone, an organofluorine compound, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of monochlorobenzenes and a N-sulfonylcarboxamide.

CAS Number923564-51-6
PubChem CID24978538
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
Molecular FormulaC47H55ClF3N5O6S3
Molecular Weight974.6
XLogP9.6
Topological Polar Surface Area170
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count65
Formal Charge0
Complexity1800
SMILES
CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
InChIKey
JLYAXFNOILIKPP-KXQOOQHDSA-N
Chemical Structure
2D Structure
2D structure of Abt 263
CAS: 923564-51-6
CID: 24978538
Formula: C47H55ClF3N5O6S3
MW: 974.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight974.6
XLogP39.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass973.2955102
Monoisotopic Mass973.2955102
Topological Polar Surface Area170 Ų
Heavy Atom Count65
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-10087-01Navitoclax
BA3337-5Navitoclax-piperazine
GTR19209221-01Navitoclax dihydrochloride
HY-10087SNavitoclax-d8
HY-10087R-01Navitoclax (Standard)
HY-10087A1Navitoclax (dihydrochloride)
A3007-50ABT-263 (Navitoclax)
C07422-25mgNavitoclax (ABT-263)

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