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ATX inhibitor 5

CAT: 0931-T10409-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10409-01Size:1 mg
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CAS Number
2402772-45-4
Target
PDE
Related Pathways
Metabolism
Purity
0.9973
Bioactivity
ATX inhibitor 5 is a potent and orally active autotaxin (ATX) inhibitor (IC50: 15.3 nM) that reduces CCl4-induced hepatic fibrosis and exhibits anti-hepatic fibrosis effects.
Smiles
FC(F)(F)c1cccc(Nc2ncnc3CCN(Cc23)C(=O)N\N=C\c2ccc(Cl)cc2)c1
Molecular Formula
C22H18ClF3N6O
Molecular Weight
474.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 5
CAS Number2402772-45-4
PubChem CID146014477
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
Molecular FormulaC22H18ClF3N6O
Molecular Weight474.9
XLogP4.4
Topological Polar Surface Area82.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity688
SMILES
C1CN(CC2=C1N=CN=C2NC3=CC=CC(=C3)C(F)(F)F)C(=O)N/N=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H18ClF3N6O/c23-16-6-4-14(5-7-16)11-29-31-21(33)32-9-8-19-18(12-32)20(28-13-27-19)30-17-3-1-2-15(10-17)22(24,25)26/h1-7,10-11,13H,8-9,12H2,(H,31,33)(H,27,28,30)/b29-11+
InChIKey
VHRNHTUEITYZIH-VPUKRXIYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 5
CAS: 2402772-45-4
CID: 146014477
Formula: C22H18ClF3N6O
MW: 474.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.9
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass474.1182714
Monoisotopic Mass474.1182714
Topological Polar Surface Area82.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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