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WS-11

CAT: 0931-T201126-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T201126-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2759280-09-4
Target
BTK
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis
Bioactivity
WS-11 is a non-covalent reversible inhibitor of BTK, with IC50 values of 3.9 nM for the wild-type and 2.2 nM for the C481S mutant BTK. In addition to strong hydrogen bonding, WS-11 also forms robust π-π interactions with PHE540, and p-π interactions with LYS430 within the active pocket.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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