compound 4b [PMID: 20690647]

Ligand id: 8614

Name: compound 4b [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 192.45
Molecular weight 582.29
XLogP 3.41
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
benzyl N-[(2S)-1-[[1-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Synonyms
Cbz-Leu-D,L-Abu-CONH-(CH(2))(3)-2-methoxyadenin-9-yl
Database Links
ChEMBL Ligand CHEMBL1240873
GtoPdb PubChem SID 252166815
PubChem CID 25195974
Search Google for chemical match using the InChIKey MBPXUEHDROHPFW-ANYOKISRSA-N
Search Google for chemicals with the same backbone MBPXUEHDROHPFW
Search UniChem for chemical match using the InChIKey MBPXUEHDROHPFW-ANYOKISRSA-N
Search UniChem for chemicals with the same backbone MBPXUEHDROHPFW
Comments
Compound 4b is reported as an inhibitor of calpain 1 [1].