aliskiren

Ligand id: 4812

Name: aliskiren

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 20
Topological polar surface area 146.13
Molecular weight 551.39
XLogP 3.59
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (source: FDA (2007))
IUPAC Name
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
International Nonproprietary Names
INN number INN
7992 aliskiren
Synonyms
CGP-060536B
SPP100
Tekturna®
Database Links
CAS Registry No. 173334-57-1 (source: Scifinder)
ChEBI CHEBI:601027
ChEMBL Ligand CHEMBL1639
DrugBank Ligand DB01258
PubChem CID 5493444
RCSB PDB Ligand C41
Search Google for chemical match using the InChIKey UXOWGYHJODZGMF-QORCZRPOSA-N
Search Google for chemicals with the same backbone UXOWGYHJODZGMF
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Wikipedia Aliskiren
Comments
Aliskiren is the first in class renin inhibitor. The Tekturna trade name refers to the hemi-fumarate: (PubChem CID 6918427). Ligand structure in PDB (see link)