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SHP2-IN-13

CAT: 0804-HY-149241-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149241-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SHP2-IN-13 is a highly selective and orally active SHP2 “tunnel site” allosteric inhibitor with an IC50 of 83.0 nM. SHP2-IN-13 has the potential for cancers bearing RTK oncogenic drivers and SHP2-related diseases research.
CAS Number
2951854-02-5
UNSPSC
12352005
Target
SHP2
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/shp2-in-13.html
Purity
99.41
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
CC1(CCN(CC1)C2=NC=C(C(N)=N2)C(NC3=CN=CC=C3)=O)N
Molecular Formula
C16H21N7O
Molecular Weight
327.38
References & Citations
[1]Ruixiang Luo, et al. Discovery of a potent and selective allosteric inhibitor targeting the SHP2 tunnel site for RTK-driven cancer treatment. Eur J Med Chem. 2023 May 5;253:115305.
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

Shp2-IN-13
CAS Number2951854-02-5
PubChem CID168355517
IUPAC Name4-amino-2-(4-amino-4-methylpiperidin-1-yl)-N-pyridin-3-ylpyrimidine-5-carboxamide
Molecular FormulaC16H21N7O
Molecular Weight327.38
XLogP0.4
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity438
SMILES
CC1(CCN(CC1)C2=NC=C(C(=N2)N)C(=O)NC3=CN=CC=C3)N
InChI
InChI=1S/C16H21N7O/c1-16(18)4-7-23(8-5-16)15-20-10-12(13(17)22-15)14(24)21-11-3-2-6-19-9-11/h2-3,6,9-10H,4-5,7-8,18H2,1H3,(H,21,24)(H2,17,20,22)
InChIKey
HFSPLSHISPIUQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Shp2-IN-13
CAS: 2951854-02-5
CID: 168355517
Formula: C16H21N7O
MW: 327.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.38
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass327.18075832
Monoisotopic Mass327.18075832
Topological Polar Surface Area123 Ų
Heavy Atom Count24
Formal Charge0
Complexity438
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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