compound 2e [PMID: 19013076]

Ligand id: 8830

Name: compound 2e [PMID: 19013076]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 101.7
Molecular weight 199.13
XLogP -2.38
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-5-(1-aminobut-3-enylideneamino)pentanoic acid
Synonyms
L-VNIO | vinyl-L-NIO
Database Links
ChEMBL Ligand CHEMBL106820
PubChem CID 447181
Search Google for chemical match using the InChIKey LMDRHVQXMBGSGU-ZETCQYMHSA-N
Search Google for chemicals with the same backbone LMDRHVQXMBGSGU
Search UniChem for chemical match using the InChIKey LMDRHVQXMBGSGU-ZETCQYMHSA-N
Search UniChem for chemicals with the same backbone LMDRHVQXMBGSGU
Comments
Compound 2a is an inhibitor of human dimethylarginine dimethylaminohydrolase 1 (DDAH1), reported in [1]. However, a lack of selectivity of 2a over NOSs activity, limits its clinical utility. Compound 3a (PubChem CID 11413609) is identified as the most useful human DDAH1 inhibitor in this series as it exhibits little inhibition of NOS enzyme activity.