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> Main
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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Read full article at Wikipedia
Formula
C30H53N3O6
Net Charge
0
Average Mass
551.75830
Monoisotopic Mass
551.39344
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
(2
S
,4
S
,5
S
,7
S
)-
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
Manual Xrefs
Databases
119
DrugCentral
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
Types
Sources
19358611
PubMed citation
ChEMBL
19457666
PubMed citation
ChEMBL
Last Modified
22 February 2017