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PTPN22-IN-1

CAT: 0804-HY-139693-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-139693-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PTPN22-IN-1 is a potent PTPN22 inhibitor (IC50=1.4 µM; Ki=0.50 µM) . PTPN22-IN-1 exhibits >7-10 fold selectivity for PTPN22 over similar phosphatases. PTPN22-IN-1 augments antitumor immune responses[1]. From WO2021007491A1 compound L-1.
CAS Number
2580935-57-3
UNSPSC
12352005
Target
Phosphatase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ptpn22-in-1.html
Purity
99.89
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1C2=CC(NC([C@H](C)NC(C3=CC=C(C4=CC=CC=C4)C=C3)=O)=O)=CC=C2NC=C1C(O)=O
Molecular Formula
C26H21N3O5
Molecular Weight
455.46
References & Citations
[1]Elizabeth Jaffee, et al. Targeting ptpn22 in cancer therapy. WO2021007491A1.
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

Ptpn22-IN-1
CAS Number2580935-57-3
PubChem CID155478660
IUPAC Name4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylic acid
Molecular FormulaC26H21N3O5
Molecular Weight455.5
XLogP4.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity826
SMILES
C[C@@H](C(=O)NC1=CC2=C(C=C1)NC=C(C2=O)C(=O)O)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H21N3O5/c1-15(28-25(32)18-9-7-17(8-10-18)16-5-3-2-4-6-16)24(31)29-19-11-12-22-20(13-19)23(30)21(14-27-22)26(33)34/h2-15H,1H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)/t15-/m0/s1
InChIKey
PBKUVBJIDJIKJJ-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Ptpn22-IN-1
CAS: 2580935-57-3
CID: 155478660
Formula: C26H21N3O5
MW: 455.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.5
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass455.14812078
Monoisotopic Mass455.14812078
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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