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InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:51450 - bosentan
Main
ChEBI Ontology
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ChEBI Name
bosentan
ChEBI ID
CHEBI:51450
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Molfile
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Formula
C27H29N5O6S
Net Charge
0
Average Mass
551.61526
Monoisotopic Mass
551.18385
InChI
InChI=1S/C27H29N5O6S/c1-
27(2,3)
18-
10-
12-
19(13-
11-
18)
39(34,35)
32-
23-
22(38-
21-
9-
6-
5-
8-
20(21)
36-
4)
26(37-
17-
16-
33)
31-
25(30-
23)
24-
28-
14-
7-
15-
29-
24/h5-
15,33H,16-
17H2,1-
4H3,(H,30,31,32)
InChIKey
GJPICJJJRGTNOD-UHFFFAOYSA-N
SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Roles Classification
Biological Role
(s):
endothelin receptor antagonist
A hormone antagonist that blocks endothelin receptors.
Application
(s):
antihypertensive agent
Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
endothelin receptor antagonist
A hormone antagonist that blocks endothelin receptors.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
bosentan (
CHEBI:51450
)
has role
antihypertensive agent (
CHEBI:35674
)
bosentan (
CHEBI:51450
)
has role
endothelin receptor antagonist (
CHEBI:51451
)
bosentan (
CHEBI:51450
)
is a
primary alcohol (
CHEBI:15734
)
bosentan (
CHEBI:51450
)
is a
pyrimidines (
CHEBI:39447
)
bosentan (
CHEBI:51450
)
is a
sulfonamide (
CHEBI:35358
)
Incoming
bosentan hydrate (
CHEBI:31300
)
has part
bosentan (
CHEBI:51450
)
IUPAC Name
4-
tert
-
butyl-
N
-
[6-
(2-
hydroxyethoxy)-
5-
(2-
methoxyphenoxy)-
2,2'-
bipyrimidin-
4-
yl]benzenesulfonamide
INNs
Sources
bosentán
WHO MedNet
bosentan
WHO MedNet
bosentan
ChemIDplus
bosentanum
WHO MedNet
Synonyms
Sources
4-
(1,1-
Dimethylethyl)-
N
-
(6-
(2-
hydroxyethoxy)-
5-
(2-
methoxyphenoxy)-
(2,2'-
bipyrimidin)-
4-
yl) benzenesulfornamide
ChemIDplus
p-
tert
-
Butyl-
N
-
(6-
(2-
hydroxyethoxy)-
5-
(o-
methoxyphenoxy)-
2-
(2-
pyrimidinyl)-
4-
pyrimidinyl)benzenesulfonamide
ChemIDplus
Manual Xrefs
Databases
392
DrugCentral
Bosentan
Wikipedia
D07538
KEGG DRUG
DB00559
DrugBank
LSM-5825
LINCS
US2986573
Patent
View more database links
Registry Number
Type
Source
147536-97-8
CAS Registry Number
ChemIDplus
Last Modified
22 February 2017