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Chemical structure of BTK inhibitor 17

GC62498

BTK inhibitor 17

Also known as 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

BTK inhibitor 17 is a potent and orally active irreversible BTK inhibitor with an IC50 of 2·1 nM

ChemicalCAS1858206-76-4MW456.5FormulaC25H24N6O3
CAS number
1858206-76-4
Molecular weight
456.5
Formula
C25H24N6O3
Solubility
DMSO : 100 mg/mL (219·06 mM; Need ultrasonic)
InChIKey
QUYXPVXTKPTPCA-QGZVFWFLSA-N
Catalogue number
GC62498
Brand
GLPBIO
Computed properties PubChem CID 118649285 · XLogP 2.5 · TPSA 115 Ų · H-bond donors 2
XLogP
2.5
TPSA
115 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
34

SMILES C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NNC3=O)N

Computed descriptors from PubChem (CID 118649285), 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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