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ATX inhibitor 1

CAT: 0804-HY-111410-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111410-01Size:5 mg
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Description
ATX inhibitor 1 is a potent ATX (IC50=1.23 nM, FS-3 and 2.18 nM, bis-pNPP) inhibitor.
CAS Number
2225892-70-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ATX_inhibitor_1.html
Purity
99.30
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=P(O)(O)CC1=CC=C(NC(C2CCN(C(OCC3=CC(Cl)=CC(Cl)=C3)=O)CC2)=O)C=C1
Molecular Formula
C21H23Cl2N2O6P
Molecular Weight
501.30
Precautions
H302, H315, H319, H335
References & Citations
[1]Balupuri A, et al. Discovery and optimization of ATX inhibitors via modeling, synthesis and biological evaluation. Eur J Med Chem. 2018 Mar 25;148:397-409.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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