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CHEBI:601027 - aliskiren

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ChEBI Name aliskiren
ChEBI ID CHEBI:601027
Definition A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:41356, CHEBI:580746
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Formula C30H53N3O6
Net Charge 0
Average Mass 551.75830
Monoisotopic Mass 551.393
InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
InChIKey UXOWGYHJODZGMF-QORCZRPOSA-N
SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Roles Classification
Application(s): antihypertensive agent
Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing aliskiren (CHEBI:601027) has role antihypertensive agent (CHEBI:35674)
aliskiren (CHEBI:601027) is a monocarboxylic acid amide (CHEBI:29347)
aliskiren (CHEBI:601027) is a monomethoxybenzene (CHEBI:25235)
Incoming aliskiren fumarate (CHEBI:53777) has part aliskiren (CHEBI:601027)
IUPAC Name
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide
INN Source
aliskiren KEGG DRUG
Synonym Source
SPP 100 DrugBank
Database Links Databases
Aliskiren Wikipedia
C41 PDBeChem
D03208 KEGG DRUG
DB01258 DrugBank
LSM-2653 LINCS
View more database links
Registry Numbers Types Sources
173334-57-1 CAS Registry Number DrugBank
173334-57-1 CAS Registry Number ChemIDplus
173334-57-1 CAS Registry Number KEGG DRUG
8740878 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
19358611 PubMed citation ChEMBL
19457666 PubMed citation ChEMBL
Last Modified
25 February 2016