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Chemical structure of ALK inhibitor 1

GC35287

ALK inhibitor 1

Also known as 2-[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

ALK inhibitor 1 (compound 17) is a potent pyrimidin ALK inhibitor· ALK inhibitor 1 is a potent inhibitor of testis-specific serine/threonine kinase 2 (TSSK2; IC50=31 nM) and focal adhesion kinase (FAK; IC50=2 nM)

ChemicalCAS761436-81-1MW562.48FormulaC23H28BrN7O3S
CAS number
761436-81-1
Molecular weight
562.48
Formula
C23H28BrN7O3S
Solubility
DMSO: ≥ 100 mg/mL (177·78 mM); Water: < 0·1 mg/mL (insoluble)
InChIKey
FTSDLONCFCQDGA-UHFFFAOYSA-N
Catalogue number
GC35287
Brand
GLPBIO
Computed properties PubChem CID 24857689 · XLogP 4.1 · TPSA 120 Ų · H-bond donors 3
XLogP
4.1
TPSA
120 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
8
Heavy atoms
35

SMILES CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Br)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC

Computed descriptors from PubChem (CID 24857689), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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