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SHP2-IN-33

CAT: 0804-HY-168715Size: 1 EachDry Ice: NoHazardous: No
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Description
SHP2-IN-33 (Compound D13) is an allosteric inhibitor of SHP2 with an IC50 of 1.2 μM. In cellular studies, SHP2-IN-33 demonstrates antiproliferative activity with an IC50 of 38 μM against Huh7 cells by arresting the G0/G1 cell cycle, promoting apoptosis (Apoptosis), and suppressing the MAPK signaling pathway. In an in vivo Huh7 xenograft mouse model, SHP2-IN-33 exhibits significant antitumor activity and favorable pharmacokinetics, including 54% oral bioavailability and a half-life of 10.57 hours. SHP2-IN-33 is a promising compound for studying tumor diseases associated with SHP2[1].
CAS Number
2894017-46-8
UNSPSC
12352101
Target
Apoptosis; MAPKAPK2 (MK2) ; SHP2
Type
Reference compound
Related Pathways
Apoptosis; MAPK/ERK Pathway; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/shp2-in-33.html
Smiles
ClC1=CC=CC(SC2=C(N)N=C(N(C3CCNCC3)C)C=N2)=C1Cl
Molecular Formula
C16H19Cl2N5S
Molecular Weight
384.33
References & Citations
[1]Zhu C, et al. Optimization of SHP2 allosteric inhibitors with novel tail heterocycles and their potential as antitumor therapeutics. Eur J Med Chem. 2025 Jan 15;282:117078.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Shp2-IN-33
CAS Number2894017-46-8
PubChem CID167432549
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-piperidin-4-ylpyrazine-2,6-diamine
Molecular FormulaC16H19Cl2N5S
Molecular Weight384.3
XLogP3.7
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity399
SMILES
CN(C1CCNCC1)C2=CN=C(C(=N2)N)SC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C16H19Cl2N5S/c1-23(10-5-7-20-8-6-10)13-9-21-16(15(19)22-13)24-12-4-2-3-11(17)14(12)18/h2-4,9-10,20H,5-8H2,1H3,(H2,19,22)
InChIKey
IGRCZYXZZMXFRL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Shp2-IN-33
CAS: 2894017-46-8
CID: 167432549
Formula: C16H19Cl2N5S
MW: 384.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.3
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass383.0738222
Monoisotopic Mass383.0738222
Topological Polar Surface Area92.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity399
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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