CHEBI:90528 - VX-745

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ChEBI Name VX-745
ChEBI ID CHEBI:90528
Definition A 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
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Matthias Ziehm
Supplier Information
Download Molfile XML SDF
Formula C19H9Cl2F2N3OS
Net Charge 0
Average Mass 436.264
Monoisotopic Mass 434.981
InChI InChI=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
InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N
SMILES FC=1C=CC(SC2=NN3C(C=C2)=C(C(=O)N=C3)C=4C(Cl)=CC=CC4Cl)=C(C1)F
Roles Classification
Biological Role(s): 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).
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): anti-inflammatory drug
A substance that reduces or suppresses inflammation.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
VX 745 ChemIDplus
VX745 ChEBI
Manual Xrefs Databases
52P PDBeChem
DB07138 DrugBank
LSM-1169 LINCS
View more database links
Registry Numbers Types Sources
10294643 Reaxys Registry Number Reaxys
209410-46-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16302819 PubMed citation Europe PMC
19751974 PubMed citation Europe PMC
22868770 PubMed citation Europe PMC
25086905 PubMed citation Europe PMC
25836052 PubMed citation Europe PMC
26401942 PubMed citation Europe PMC
Last Modified
08 July 2016