ABT-737   Click here for help

GtoPdb Ligand ID: 8320

Synonyms: ABT 737 | ABT737 | compound 2 [PMID 17256834] [2]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ABT-737 is an antagonist of prosurvival Bcl-2 family proteins [2], but has poor aqueous solubility.
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2D Structure
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Physico-chemical Properties
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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
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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
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Bcl-2-like 1 Hs Antagonist Antagonist >9.3 pKi - 2
pKi >9.3 (Ki <5x10-10 M) [2]
BCL2 apoptosis regulator Hs Antagonist Antagonist >9.0 pKi - 2
pKi >9.0 (Ki <1x10-9 M) [2]
Bcl-2-like 2 Hs Antagonist Antagonist >9.0 pKi - 2
pKi >9.0 (Ki <1x10-9 M) [2]