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Chemical structure of SHP394

GC65533

SHP394

Also known as 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidin-4-one

SHP394 is an orally active, selective and allosteric inhibitor of SHP2, with an IC50 of 23 nM

ChemicalCAS2055757-40-7MW470.51FormulaC20H25F3N6O2S
CAS number
2055757-40-7
Molecular weight
470.51
Formula
C20H25F3N6O2S
Solubility
DMSO ： 24 mg/mL (51·01 mM; Need ultrasonic)
InChIKey
QZHZIDHAIVAHMD-SMDDNHRTSA-N
Catalogue number
GC65533
Brand
GLPBIO
Computed properties PubChem CID 124150499 · XLogP 0.9 · TPSA 135 Ų · H-bond donors 2
XLogP
0.9
TPSA
135 Ų
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
3
Heavy atoms
32

SMILES C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N

Computed descriptors from PubChem (CID 124150499), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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