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ChEBI
> Main
CHEBI:62878 - XAV939
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ChEBI Ontology
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ChEBI Name
XAV939
ChEBI ID
CHEBI:62878
Definition
A thiopyranopyrimidine in which a 7,8-dihydro-5
H
-thiopyrano[4,3-
d
]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a
para
-(trifluoromethyl)phenyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
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Formula
C14H11F3N2OS
Net Charge
0
Average Mass
312.31000
Monoisotopic Mass
312.05442
InChI
InChI=1S/C14H11F3N2OS/c15-
14(16,17)
9-
3-
1-
8(2-
4-
9)
12-
18-
11-
5-
6-
21-
7-
10(11)
13(20)
19-
12/h1-
4H,5-
7H2,(H,18,19,20)
InChIKey
KLGQSVMIPOVQAX-UHFFFAOYSA-N
SMILES
Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Roles Classification
Biological Role
(s):
tankyrase inhibitor
Any compound that inhibits the action of tankyrase.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
XAV939 (
CHEBI:62878
)
has role
tankyrase inhibitor (
CHEBI:62887
)
XAV939 (
CHEBI:62878
)
is a
(trifluoromethyl)benzenes (
CHEBI:83565
)
XAV939 (
CHEBI:62878
)
is a
thiopyranopyrimidine (
CHEBI:62886
)
IUPAC Name
2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5
H
-thiopyrano[4,3-
d
]pyrimidin-4-ol
Synonym
Source
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5
H
-thiino[4,3-
d
]pyrimidin-4-ol
IUPAC
Manual Xref
Database
LSM-5303
LINCS
View more database links
Registry Number
Type
Source
20421945
Reaxys Registry Number
Reaxys
Citations
Types
Sources
19759537
PubMed citation
SUBMITTER
20565110
PubMed citation
Europe PMC
21077691
PubMed citation
Europe PMC
21706018
PubMed citation
Europe PMC
Last Modified
25 February 2016