aliskiren

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Ligands
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

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®

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
Search PubMed titles	aliskiren
Search PubMed titles/abstracts	aliskiren
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)

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)