compound 4 [PMID: 12408711]

Ligand id: 8628

Name: compound 4 [PMID: 12408711]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 188.21
Molecular weight 435.07
XLogP 0.24
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]pyridin-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
Database Links
ChEMBL Ligand CHEMBL358725
PubChem CID 5327304
Search Google for chemical match using the InChIKey MENAYYMPBRSAAE-AWEZNQCLSA-N
Search Google for chemicals with the same backbone MENAYYMPBRSAAE
Search UniChem for chemical match using the InChIKey MENAYYMPBRSAAE-AWEZNQCLSA-N
Search UniChem for chemicals with the same backbone MENAYYMPBRSAAE
Comments
Compound 4 was identified using a structure-activity based approach to identify novel caspase 3 inhibitors [1].