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CHEBI:90528 - VX-745

ChEBI IDCHEBI:90528
ChEBI NameVX-745
Stars
DefinitionA member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively
Last Modified8 July 2016
Submittermziehm
DownloadsMolfile
FormulaC19H9Cl2F2N3OS
Net Charge0
Average Mass436.270
Monoisotopic Mass434.98114
SMILESO=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
InChIKeyVEPKQEUBKLEPRA-UHFFFAOYSA-N
Roles Classification
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of mitogen-activated protein kinase (EC 2.7.11.24).
Application:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
ChEBI Ontology
Outgoing Relation(s)
VX-745 (CHEBI:90528) has role anti-inflammatory drug (CHEBI:35472)
VX-745 (CHEBI:90528) has role apoptosis inducer (CHEBI:68495)
VX-745 (CHEBI:90528) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091)
VX-745 (CHEBI:90528) is a aryl sulfide (CHEBI:35683)
VX-745 (CHEBI:90528) is a dichlorobenzene (CHEBI:23697)
VX-745 (CHEBI:90528) is a difluorobenzene (CHEBI:38582)
VX-745 (CHEBI:90528) is a pyrimidopyridazine (CHEBI:90614)
IUPAC Name 
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
Synonyms  Source
VX 745ChemIDplus
VX745ChEBI
Manual XrefsDatabases
52PPDBeChem
DB07138DrugBank
LSM-1169LINCS
Registry NumbersSources
Reaxys:10294643Reaxys
CAS:209410-46-8ChemIDplus
Citations