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VX-745

CAT: 1410-M13290-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M13290-05Size:50 mg
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Description
A potent and selective p38α kinase inhibitor with IC50 of 9 nM; shows 20-fold selectivity for p38α over p38β (Ki=220 nM) and no significant inhibition for MAP kinases (with the exception of MKK6) .
CAS Number
209410-46-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
436.2621
Molecular Formula
C19H9Cl2F2N3OS
Notes
Research use only, not for human use.
Receptor
P38α|p38β

Chemical Information

5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido(1,6-b)pyridazin-6-one

VX-745 is 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. It has a role as an anti-inflammatory drug, an apoptosis inducer and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a dichlorobenzene, an aryl sulfide, a difluorobenzene and a pyrimidopyridazine.

CAS Number209410-46-8
PubChem CID3038525
IUPAC Name5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
Molecular FormulaC19H9Cl2F2N3OS
Molecular Weight436.3
XLogP5.1
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity762
SMILES
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl
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
Chemical Structure
2D Structure
2D structure of 5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido(1,6-b)pyridazin-6-one
CAS: 209410-46-8
CID: 3038525
Formula: C19H9Cl2F2N3OS
MW: 436.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.3
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass434.9811448
Monoisotopic Mass434.9811448
Topological Polar Surface Area70.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity762
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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