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VX-745

CAT: 0607-A8686-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-A8686-5.1Size:10 mM (in 1mL DMSO)
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Description
P38α inhibitor,highly potent and selective
CAS Number
209410-46-8
Product Name Alternative
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
Field of Research
MAPK Signaling p38
Purity
0.9919
Form
A solid
Solubility
≥21.8 mg/mL in DMSO; insoluble in H2O; ≥2.1 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl
Molecular Formula
C19H9Cl2F2N3OS
Molecular Weight
436.27
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

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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