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Chemical structure of S116836

GC63332

S116836

Also known as 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

S116836, a potent, orally active BCR-ABL tyrosine kinase inhibitor, blocks both wild-type as well as T315I Bcr-Abl· S116836 arrests the cells in the G0/G1 phase of cell cycle, induces apoptosis, increases ROS production, and decreases GSH production in BaF3/WT and BaF3/T315I cells· S116836 also inhibits SRC, LYN, HCK, LCK and BLK, and receptor tyrosine kinases such as FLT3, TIE2, KIT, PDGFR-β· Antitumor activies

ChemicalCAS1257628-57-1MW502.49FormulaC27H21F3N6O
CAS number
1257628-57-1
Molecular weight
502.49
Formula
C27H21F3N6O
Solubility
DMSO ： 65 mg/mL (129·36 mM; ultrasonic and warming and heat to 60°C)
InChIKey
DHNAWOULRSDMRU-UHFFFAOYSA-N
Catalogue number
GC63332
Brand
GLPBIO
Computed properties PubChem CID 51037409 · XLogP 4.9 · TPSA 84.7 Ų · H-bond donors 2
XLogP
4.9
TPSA
84.7 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
37

SMILES CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=CN=C3)C#CC4=CN=C(N=C4)NC5CC5

Computed descriptors from PubChem (CID 51037409), 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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