compound 4 [PMID: 12408711]   Click here for help

GtoPdb Ligand ID: 8628

Compound class: Synthetic organic
Comment: Compound 4 was identified using a structure-activity based approach to identify novel caspase 3 inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 188.21
Molecular weight 435.07
XLogP -0.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=CC(NC(=O)c1ccc(nc1)CNS(=O)(=O)c1cccc(c1)C(=O)O)CC(=O)O
Isomeric SMILES O=C[C@@H](NC(=O)c1ccc(nc1)CNS(=O)(=O)c1cccc(c1)C(=O)O)CC(=O)O
InChI InChI=1S/C18H17N3O8S/c22-10-14(7-16(23)24)21-17(25)12-4-5-13(19-8-12)9-20-30(28,29)15-3-1-2-11(6-15)18(26)27/h1-6,8,10,14,20H,7,9H2,(H,21,25)(H,23,24)(H,26,27)/t14-/m0/s1
InChI Key MENAYYMPBRSAAE-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]pyridin-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL358725
GtoPdb PubChem SID 252166828
PubChem CID 5327304
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