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BTK inhibitor 17

CAT: 0013-GTR19166821-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166821-01Size:1 mg
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Description
BTK inhibitor 17 is a potent and irreversible small molecule targeting Bruton's tyrosine kinase with an IC50 of 2.1 nM. It serves as a valuable research tool for investigating rheumatoid arthritis and related autoimmune conditions in both cellular and animal model studies.
CAS Number
1858206-76-4
Product Name Alternative
Arthritis, BTK inhibitor 17, BTK inhibitor17, BTK inhibitor-17, Btk, BTK, Bruton tyrosine kinase, Cys481, oral, inhibit, Inhibitor, rheumatoid
Field of Research
Cardiovascular Research, Pharmacology & Drug Discovery; Cell Biology, Signal Transduction
Purity
99.29% (May vary between batches)
Solubility
DMSO:100 mg/mL (219.06 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (8.76 mM)
Smiles
Nc1n[nH]c (=O) c2n (nc (-c3ccc (Oc4ccccc4) cc3) c12) [C@@H]1CCCN (C1) C (=O) C=C
Molecular Formula
C25H24N6O3
Molecular Weight
456.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BTK inhibitor 17
CAS Number1858206-76-4
PubChem CID118649285
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
Molecular FormulaC25H24N6O3
Molecular Weight456.5
XLogP2.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity804
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
InChI
InChI=1S/C25H24N6O3/c1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t17-/m1/s1
InChIKey
QUYXPVXTKPTPCA-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of BTK inhibitor 17
CAS: 1858206-76-4
CID: 118649285
Formula: C25H24N6O3
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass456.19098865
Monoisotopic Mass456.19098865
Topological Polar Surface Area115 Ų
Heavy Atom Count34
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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