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SHP099

CAT: 0931-T3564-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T3564-07Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1801747-42-1
Target
PERK, Phosphatase
Related Pathways
Apoptosis, Metabolism
Purity
0.994
Bioactivity
SHP099 (SHP099 free base) free base is an effective, selective, orally bioavailable, and efficacious SHP2 inhibitor (IC50 =0.07 μM and p-ERK modulation in cells IC50 = 0.250 μM) . SHP099 shows dose-dependent pathway inhibition and antitumor activity in xenograft models.
Smiles
CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Molecular Formula
C16H19Cl2N5
Molecular Weight
352.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-(4-Amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine

SHP099 is a member of the class of pyrazines that is pyrazine substituted by amino, 2,3-dichlorophenyl, and 4-amino-4-methylpiperidin-1-yl groups at positions 2, 3, and 6, respectively. It is an allosteric SHP2 inhibitor, with IC50s of 0.690, 1.241, 0.416, 1.968, and 2.896 M for SHP2, SHP2D61Y, SHP2E69K, SHP2A72V, and SHP2E76K. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor and an antineoplastic agent. It is a dichlorobenzene, an aromatic amine, a member of pyrazines and an aminopiperidine.

CAS Number1801747-42-1
PubChem CID118238298
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine
Molecular FormulaC16H19Cl2N5
Molecular Weight352.3
XLogP2.6
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity402
SMILES
CC1(CCN(CC1)C2=CN=C(C(=N2)N)C3=C(C(=CC=C3)Cl)Cl)N
InChI
InChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKey
YGUFCDOEKKVKJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(4-Amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine
CAS: 1801747-42-1
CID: 118238298
Formula: C16H19Cl2N5
MW: 352.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.3
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass351.1017510
Monoisotopic Mass351.1017510
Topological Polar Surface Area81.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity402
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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