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ChEBI
> Main
CHEBI:133818 - HG-9-91-01
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ChEBI Ontology
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ChEBI Name
HG-9-91-01
ChEBI ID
CHEBI:133818
Definition
A member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
Supplier Information
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Molfile
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Molfile
Molfile
Formula
C32H37N7O3
Net Charge
0
Average Mass
567.682
Monoisotopic Mass
567.29579
InChI
InChI=1S/C32H37N7O3/c1-
22-
7-
6-
8-
23(2)
31(22)
36-
32(40)
39(27-
14-
13-
26(41-
4)
19-
28(27)
42-
5)
30-
20-
29(33-
21-
34-
30)
35-
24-
9-
11-
25(12-
10-
24)
38-
17-
15-
37(3)
16-
18-
38/h6-
14,19-
21H,15-
18H2,1-
5H3,(H,36,40)
(H,33,34,35)
InChIKey
UYUHRKLITDJEHB-UHFFFAOYSA-N
SMILES
N(C1=C(C=C(C=C1)OC)OC)(C=2C=C(NC3=CC=C(C=C3)N4CCN(CC4)C)N=CN2)C(NC5=C(C=CC=C5C)C)=O
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
salt-inducible kinase 2 inhibitor
Any protein kinase inhibitor that interferes with the action of salt-inducible kinase 2.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
HG-9-91-01 (
CHEBI:133818
)
has role
antineoplastic agent (
CHEBI:35610
)
HG-9-91-01 (
CHEBI:133818
)
has role
salt-inducible kinase 2 inhibitor (
CHEBI:133891
)
HG-9-91-01 (
CHEBI:133818
)
is a
N
-alkylpiperazine (
CHEBI:46845
)
HG-9-91-01 (
CHEBI:133818
)
is a
N
-arylpiperazine (
CHEBI:46848
)
HG-9-91-01 (
CHEBI:133818
)
is a
aminopyrimidine (
CHEBI:38338
)
HG-9-91-01 (
CHEBI:133818
)
is a
dimethoxybenzene (
CHEBI:51681
)
HG-9-91-01 (
CHEBI:133818
)
is a
phenylureas (
CHEBI:134043
)
HG-9-91-01 (
CHEBI:133818
)
is a
secondary amino compound (
CHEBI:50995
)
IUPAC Name
N
-
(2,4-
dimethoxyphenyl)-
N
'-
(2,6-
dimethylphenyl)-
N
-
{6-
[4-
(4-
methylpiperazin-
1-
yl)anilino]pyrimidin-
4-
yl}urea
Registry Number
Type
Source
24079892
Reaxys Registry Number
Reaxys
Citations
Types
Sources
24745372
PubMed citation
Europe PMC
25088745
PubMed citation
Europe PMC
25114223
PubMed citation
Europe PMC
26590148
PubMed citation
Europe PMC
27224444
PubMed citation
Europe PMC
27478041
PubMed citation
SUBMITTER
Last Modified
26 November 2016