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CHEBI:601027 - aliskiren

ChEBI IDCHEBI:601027
ChEBI Namealiskiren
Stars
DefinitionA monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position.
Secondary ChEBI IDsCHEBI:41356, CHEBI:580746
Last Modified22 February 2017
DownloadsMolfile
FormulaC30H53N3O6
Net Charge0
Average Mass551.769
Monoisotopic Mass551.39344
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIInChI=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
InChIKeyUXOWGYHJODZGMF-QORCZRPOSA-N
Wikipedia
Roles Classification
Application:
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
aliskirenKEGG DRUG
Synonym  Source
SPP 100DrugBank
Manual XrefsDatabases
119DrugCentral
AliskirenWikipedia
C41PDBeChem
D03208KEGG DRUG
DB01258DrugBank
LSM-2653LINCS
Registry NumbersSources
Beilstein:8740878Beilstein
CAS:173334-57-1KEGG DRUG
CAS:173334-57-1ChemIDplus
CAS:173334-57-1DrugBank
Citations