ABT-737   

GtoPdb Ligand ID: 8320

Synonyms: ABT 737 | ABT737 | compound 2 [PMID 17256834] [2]
Compound class: Synthetic organic
Comment: ABT-737 is an antagonist of prosurvival Bcl-2 family proteins [2], but has poor aqueous solubility.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 161.81
Molecular weight 812.26
XLogP 9.85
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CN(CCC(Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C
Isomeric SMILES CN(CC[C@@H](Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C
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
InChI Key HPLNQCPCUACXLM-PGUFJCEWSA-N
Classification
Compound class Synthetic organic
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
Synonyms
ABT 737 | ABT737 | compound 2 [PMID 17256834] [2]
Database Links
CAS Registry No. 852808-04-9
ChEMBL Ligand CHEMBL376408
GtoPdb PubChem SID 252166532
PubChem CID 11228183
RCSB PDB Ligand N3C
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Tocris
ABT 737
Cat. No. 6835