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WS-11

CAT: 0013-GTR19239661-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239661-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
WS-11 is a potent, reversible non-covalent inhibitor of both wild-type (IC50=3.9 nM) and C481S mutant (IC50=2.2 nM) BTK, stabilized by key hydrogen bonds and π-interactions with residues PHE540 and LYS430. It is a valuable chemical probe for studying B-cell signaling pathways in both cellular and animal models of autoimmune diseases and B-cell malignancies.
CAS Number
2759280-09-4
Field of Research
Cardiovascular Research, Signal Transduction
Smiles
O=C1N=C (C=C1) N2CCCC (N3N=C (C=4C=CC (=CC4F) C (=O) NC5=NC=CC=C5) C=6C (=NC=NC63) N) C2
Molecular Formula
C26H22FN9O2
Molecular Weight
511.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[4-amino-1-[1-(5-oxopyrrol-2-yl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CAS Number2759280-09-4
PubChem CID172652643
IUPAC Name4-[4-amino-1-[1-(5-oxopyrrol-2-yl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
Molecular FormulaC26H22FN9O2
Molecular Weight511.5
XLogP1.5
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity963
SMILES
C1CC(CN(C1)C2=NC(=O)C=C2)N3C4=NC=NC(=C4C(=N3)C5=C(C=C(C=C5)C(=O)NC6=CC=CC=N6)F)N
InChI
InChI=1S/C26H22FN9O2/c27-18-12-15(26(38)32-19-5-1-2-10-29-19)6-7-17(18)23-22-24(28)30-14-31-25(22)36(34-23)16-4-3-11-35(13-16)20-8-9-21(37)33-20/h1-2,5-10,12,14,16H,3-4,11,13H2,(H2,28,30,31)(H,29,32,38)
InChIKey
IFRVYAWMDQAGGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[4-amino-1-[1-(5-oxopyrrol-2-yl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CAS: 2759280-09-4
CID: 172652643
Formula: C26H22FN9O2
MW: 511.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass511.18804914
Monoisotopic Mass511.18804914
Topological Polar Surface Area144 Ų
Heavy Atom Count38
Formal Charge0
Complexity963
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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