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Enpp-1-IN-21

CAT: 0804-HY-158791-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-158791-01Size:5 mg
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Description
Enpp-1-IN-21 (compound 4g) is an inhibitor of ecto-nucleotide pyrophosphatase/phosphodiesterase 1 (ENPP1), with IC50 values for ENPP1 and ENPP3 at 0.45 and 0.19 μM, respectively[1].
CAS Number
2803505-78-2
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Metabolic Disease
Purity
99.07
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(C)C=C1)NC2=CC=C(C=C2)OS(=O)(C3=CC=C(C=C3)OC(F)(F)F)=O
Molecular Formula
C21H16F3NO5S
Molecular Weight
451.42
References & Citations
[1]Saif Ullah, et al. Synthesis and Biological Evaluation of Arylamide Sulphonate Derivatives as Ectonucleotide Pyrophosphatase/Phosphodiesterase-1 and -3 Inhibitors. ACS Omega. 2022 Jul 19;7 (30) :26905-26918.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ENPP3 Inhibitor 4g
CAS Number2803505-78-2
PubChem CID166603956
IUPAC Name[4-[(4-methylbenzoyl)amino]phenyl] 4-(trifluoromethoxy)benzenesulfonate
Molecular FormulaC21H16F3NO5S
Molecular Weight451.4
XLogP5.4
Topological Polar Surface Area90.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity685
SMILES
CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C21H16F3NO5S/c1-14-2-4-15(5-3-14)20(26)25-16-6-8-18(9-7-16)30-31(27,28)19-12-10-17(11-13-19)29-21(22,23)24/h2-13H,1H3,(H,25,26)
InChIKey
JLVBBSVNZSRAPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ENPP3 Inhibitor 4g
CAS: 2803505-78-2
CID: 166603956
Formula: C21H16F3NO5S
MW: 451.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.4
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass451.07012827
Monoisotopic Mass451.07012827
Topological Polar Surface Area90.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity685
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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