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> Main
CHEBI:83405 - GDC-0879
Main
ChEBI Ontology
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ChEBI Name
GDC-0879
ChEBI ID
CHEBI:83405
Definition
A member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
Supplier Information
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Formula
C19H18N4O2
Net Charge
0
Average Mass
334.37180
Monoisotopic Mass
334.14298
InChI
InChI=1S/C19H18N4O2/c24-
10-
9-
23-
12-
17(19(21-
23)
13-
5-
7-
20-
8-
6-
13)
15-
1-
3-
16-
14(11-
15)
2-
4-
18(16)
22-
25/h1,3,5-
8,11-
12,24-
25H,2,4,9-
10H2/b22-
18+
InChIKey
DEZZLWQELQORIU-RELWKKBWSA-N
SMILES
OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O
Roles Classification
Biological Role
(s):
B-Raf inhibitor
A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
GDC-0879 (
CHEBI:83405
)
has role
antineoplastic agent (
CHEBI:35610
)
GDC-0879 (
CHEBI:83405
)
has role
B-Raf inhibitor (
CHEBI:75047
)
GDC-0879 (
CHEBI:83405
)
is a
indanes (
CHEBI:46940
)
GDC-0879 (
CHEBI:83405
)
is a
ketoxime (
CHEBI:24983
)
GDC-0879 (
CHEBI:83405
)
is a
primary alcohol (
CHEBI:15734
)
GDC-0879 (
CHEBI:83405
)
is a
pyrazoles (
CHEBI:26410
)
GDC-0879 (
CHEBI:83405
)
is a
pyridines (
CHEBI:26421
)
IUPAC Name
2-
{4-
[(1
E
)-
1-
(hydroxyimino)-
2,3-
dihydro-
1
H
-
inden-
5-
yl]-
3-
(pyridin-
4-
yl)-
1
H
-
pyrazol-
1-
yl}ethanol
Manual Xref
Database
29L
PDBeChem
View more database links
Registry Number
Type
Source
18850224
Reaxys Registry Number
Reaxys
Citations
Types
Sources
18676143
PubMed citation
SUBMITTER
19147858
PubMed citation
Europe PMC
19276360
PubMed citation
Europe PMC
19552528
PubMed citation
Europe PMC
22717139
PubMed citation
Europe PMC
24129679
PubMed citation
Europe PMC
25155755
PubMed citation
SUBMITTER
Last Modified
15 July 2016