aliskiren

Ligand id: 4812

Name: aliskiren

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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 (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
Search PubMed clinical trials aliskiren
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Search UniChem for chemical match using the InChIKey UXOWGYHJODZGMF-QORCZRPOSA-N
Search UniChem for chemicals with the same backbone UXOWGYHJODZGMF
SynPHARM 78508 (in complex with renin)
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)