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NC1

CAT: 0804-HY-156659-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156659-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NC1 is a noncompetitive and allosteric lymphoid-specific tyrosine phosphatase (LYP) inhibitor, with a Ki value 4.3 μM. NC1 inhibits LYP by restricting the movement of the WPD-loop. NC1 inhibits LYP-mediated TCR signaling in T cells[1].
CAS Number
445406-82-6
UNSPSC
12352005
Target
Phosphatase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/nc1.html
Purity
98.73
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(COC2=CC=C(/C=C3S/C(N(C)C/3=O)=N/C4=CC=C(C(OCC)=O)C=C4)C=C2OC)C=C1)O
Molecular Formula
C29H26N2O7S
Molecular Weight
546.59
References & Citations
[1]Kangshuai Li, et al. Identification and structure-function analyses of an allosteric inhibitor of the tyrosine phosphatase PTPN22. J Biol Chem. 2019 May 24;294 (21) :8653-8663.
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

4-[[4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CAS Number445406-82-6
PubChem CID6534740
IUPAC Name4-[[4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
Molecular FormulaC29H26N2O7S
Molecular Weight546.6
XLogP5.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity938
SMILES
CCOC(=O)C1=CC=C(C=C1)N=C2N(C(=O)/C(=C/C3=CC(=C(C=C3)OCC4=CC=C(C=C4)C(=O)O)OC)/S2)C
InChI
InChI=1S/C29H26N2O7S/c1-4-37-28(35)21-10-12-22(13-11-21)30-29-31(2)26(32)25(39-29)16-19-7-14-23(24(15-19)36-3)38-17-18-5-8-20(9-6-18)27(33)34/h5-16H,4,17H2,1-3H3,(H,33,34)/b25-16-,30-29?
InChIKey
MEYCXOYFLJPZOT-FXALAWDZSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CAS: 445406-82-6
CID: 6534740
Formula: C29H26N2O7S
MW: 546.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.6
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass546.14607235
Monoisotopic Mass546.14607235
Topological Polar Surface Area140 Ų
Heavy Atom Count39
Formal Charge0
Complexity938
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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