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Chemical structure of SHP2 IN-1

GC30754

SHP2 IN-1

Also known as (2S,4R)-4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol

SHP2 IN-1 (compound 13) is an allergic inhibitor of SHP2 (PTPN11), with an IC50 of 3 nM

ChemicalCAS1801764-90-8MW441.38FormulaC18H22Cl2N6OS
CAS number
1801764-90-8
Molecular weight
441.38
Formula
C18H22Cl2N6OS
Solubility
Soluble in DMSO
InChIKey
VCACXGULTWUFOL-ZYHUDNBSSA-N
Catalogue number
GC30754
Brand
GLPBIO
Computed properties PubChem CID 118247742 · XLogP 2.4 · TPSA 139 Ų · H-bond donors 3
XLogP
2.4
TPSA
139 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
28

SMILES C1CN(CCC12C[C@@H](C[C@H]2N)O)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)Cl)Cl

Computed descriptors from PubChem (CID 118247742), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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