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ABT-737

CAT: 0127-BUP10787-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10787-05Size:100 mg
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CAS Number
852808-04-9
Purity
=98%
Smiles
CN(C)CCC(CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1

Chemical Information

4-(4-((4'-Chloro(1,1'-biphenyl)-2-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrophenyl)sulfonyl)benzamide

ABT-737 is a biphenyl that is 4-chloro-1,1'-biphenyl substituted by a (4-{4-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl group at position 2'. 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. It has a role as a B-cell lymphoma 2 inhibitor, an antineoplastic agent, an anti-allergic agent, an anti-inflammatory agent and an apoptosis inducer. It is a member of biphenyls, an aromatic amine, an aryl sulfide, a C-nitro compound, a N-arylpiperazine, a secondary amino compound, a tertiary amino compound, a member of monochlorobenzenes and a N-sulfonylcarboxamide.

CAS Number852808-04-9
PubChem CID11228183
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
Molecular FormulaC42H45ClN6O5S2
Molecular Weight813.4
XLogP9
Topological Polar Surface Area164
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count56
Formal Charge0
Complexity1320
SMILES
CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]
InChI
InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKey
HPLNQCPCUACXLM-PGUFJCEWSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-((4'-Chloro(1,1'-biphenyl)-2-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrophenyl)sulfonyl)benzamide
CAS: 852808-04-9
CID: 11228183
Formula: C42H45ClN6O5S2
MW: 813.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight813.4
XLogP39
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass812.2581386
Monoisotopic Mass812.2581386
Topological Polar Surface Area164 Ų
Heavy Atom Count56
Formal Charge0
Complexity1320
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

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MBS130970-01ABT-737

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