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SHP2-IN-29

CAT: 0804-HY-N12915Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N12915Size:1 Each
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Description
SHP2-IN-29 (Compound 3) is a potent SHP2 inhibitor with an IC50 value of 0.18 μM. SHP2-IN-29 also has inhibitory activity against PTP1B and TCPTP, with IC50 values of 4.27 and 4.74 μM, respectively.
CAS Number
2130080-86-1
UNSPSC
12352005
Target
Phosphatase; SHP2
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease; Protein Tyrosine Kinase/RTK
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/shp2-in-29.html
Solubility
10 mM in DMSO
Smiles
O=C(O)C1=C(CC/C=C/C=C/CCC)C=C(O)C=C1O
Molecular Formula
C16H20O4
Molecular Weight
276.33
References & Citations
[1]Sun W, et al. Varic acid analogues from fungus as PTP1B inhibitors: Biological evaluation and structure-activity relationships. Bioorg Med Chem Lett. 2017 Aug 1;27 (15) :3382-3385.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Shp2-IN-29

Benzoic acid, 2,4-dihydroxy-6-(3E,5E)-3,5-nonadien-1-yl- has been reported in Aspergillus with data available.

CAS Number2130080-86-1
PubChem CID137652273
IUPAC Name2,4-dihydroxy-6-[(3E,5E)-nona-3,5-dienyl]benzoic acid
Molecular FormulaC16H20O4
Molecular Weight276.33
XLogP4.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count20
Formal Charge0
Complexity348
SMILES
CCC/C=C/C=C/CCC1=C(C(=CC(=C1)O)O)C(=O)O
InChI
InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-9-12-10-13(17)11-14(18)15(12)16(19)20/h4-7,10-11,17-18H,2-3,8-9H2,1H3,(H,19,20)/b5-4+,7-6+
InChIKey
KTMVZSURHPMBJF-YTXTXJHMSA-N
Chemical Structure
2D Structure
2D structure of Shp2-IN-29
CAS: 2130080-86-1
CID: 137652273
Formula: C16H20O4
MW: 276.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.33
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass276.13615911
Monoisotopic Mass276.13615911
Topological Polar Surface Area77.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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