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ATX inhibitor 1

CAT: 0931-T10410-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T10410-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225892-70-4
Target
PDE
Related Pathways
Metabolism
Purity
0.9988
Bioactivity
ATX inhibitor 1 is a potent ATX inhibitor with IC50 values of 1.23 nM (FS-3) and 2.18 nM (bis-pNPP) .
Smiles
C(OC(=O)N1CCC(C(NC2=CC=C(CP(=O)(O)O)C=C2)=O)CC1)C3=CC(Cl)=CC(Cl)=C3
Molecular Formula
C21H23Cl2N2O6P
Molecular Weight
501.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ATX inhibitor 1
CAS Number2225892-70-4
PubChem CID137628644
IUPAC Name[4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid
Molecular FormulaC21H23Cl2N2O6P
Molecular Weight501.3
XLogP2.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
C1CN(CCC1C(=O)NC2=CC=C(C=C2)CP(=O)(O)O)C(=O)OCC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)
InChIKey
CYOVYGWNDHLPBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATX inhibitor 1
CAS: 2225892-70-4
CID: 137628644
Formula: C21H23Cl2N2O6P
MW: 501.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.3
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass500.0670788
Monoisotopic Mass500.0670788
Topological Polar Surface Area116 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
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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