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SHP099

CAT: 0926-BXC74742-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BXC74742-01Size:1 mg
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CAS Number
1801747-42-1
MDL Number
MFCD29059453
Smiles
CC1 (CCN (CC1) C2=CN=C (C (=N2) N) C3=C (C (=CC=C3) Cl) Cl) N
Molecular Formula
C16H19Cl2N5
Molecular Weight
352.26 g/mol
Controlled
No

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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Alternative Products

CatalogName
HY-100388-01SHP099
A20594-10SHP099 10mg
GTR19153807-01SHP099 hydrochloride
M28039-01SHP099 monohydrochloride
S8278-100mgSHP099 HCl
HY-100388R-01SHP099 (Standard)
A20594-25SHP099 25mg

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