compound 5a [PMID: 20690647]

Ligand id: 8615

Name: compound 5a [PMID: 20690647]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 19
Topological polar surface area 183.22
Molecular weight 614.3
XLogP 6.26
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
benzyl N-[(2S)-1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Synonyms
Cbz-Leu-D,L-Phe-CONH-(CH(2))(3)-adenin-9-yl
Database Links
ChEMBL Ligand CHEMBL1240872
PubChem CID 46930721
Search Google for chemical match using the InChIKey OVLNPOAZKHQAAD-BBMPLOMVSA-N
Search Google for chemicals with the same backbone OVLNPOAZKHQAAD
Search UniChem for chemical match using the InChIKey OVLNPOAZKHQAAD-BBMPLOMVSA-N
Search UniChem for chemicals with the same backbone OVLNPOAZKHQAAD
Comments
Compound 5a is reported as an inhibitor of calpain 2 [1].