ABT-737

CAT: 0013-GTR19172356-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19172356-01Size:5 mg

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Description

ABT-737

CAS Number

852808-04-9

Product Name Alternative

Autophagy, AML, Apoptosis, Bcl-B, Bcl-w, BCL-2/BAX, Bcl-2, Bcl-2 Family, BH3, Bcl-xL, BIM, ABT 737, ABT737, ABT-737, Inhibitor, HCT116, HL-60, inhibit, Mitochondrial Autophagy, mimetic, Mitophagy

Field of Research

Cell Biology, Neuroscience

Purity

>98%

Bioactivity

Senolytic Bcl2 inhibitor

Form

Powder

Solubility

Soluble in DMSO (up to 5 mg/ml)

Smiles

CN (C) CCC (CSc1ccccc1) Nc1ccc (cc1[N+] ([O-]) =O) S (=O) (=O) NC (=O) c1ccc (cc1) N1CCN (Cc2ccccc2-c2ccc (Cl) cc2) CC1

Molecular Formula

C42H45ClN6O5S2

Molecular Weight

813.4

Storage Conditions

-20°C

Notes

For research use only.

Other Product Names

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

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 Number	852808-04-9
PubChem CID	11228183
IUPAC Name	4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
Molecular Formula	C42H45ClN6O5S2
Molecular Weight	813.4
XLogP	9
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Heavy Atom Count	56
Formal Charge	0
Complexity	1320

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

CAS: 852808-04-9

CID: 11228183

Formula: C42H45ClN6O5S2

MW: 813.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	813.4
XLogP3	9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	812.2581386
Monoisotopic Mass	812.2581386
Topological Polar Surface Area	164 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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