VX-745 (CHEBI:90528)

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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

Average Mass

436.264

Monoisotopic Mass

434.98114

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.

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

Last Modified

08 July 2016