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Spebrutinib besylate

CAT: 0931-T14357-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T14357-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1360053-81-1
Target
BTK
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis
Bioactivity
Spebrutinib besylate (AVL-292 benzenesulfonate; CC-292 besylate) is a Btk kinase activity inhibitor with an IC50 of less than 0.5 nM and a Kinact/Ki of 7.69x10^4 M^-1s^-1.
Smiles
O=C(C=C)NC1=CC=CC(=C1)NC2=NC(=NC=C2F)NC3=CC=C(OCCOC)C=C3.O=S(=O)(O)C=1C=CC=CC1
Molecular Formula
C28H28FN5O6S
Molecular Weight
581.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Spebrutinib Besylate

Spebrutinib Besylate is the besylate salt form of spebrutinib, an orally bioavailable, selective inhibitor of Bruton's agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, spebrutinib targets and covalently binds to BTK, thereby preventing its activity. By irreversibly inhibiting BTK, administration of this agent may lead to an inhibition of B cell receptor (BCR) signaling and may inhibit cell proliferation of B-cell malignancies. BTK, a cytoplasmic tyrosine kinase and member of the Tec family of kinases, plays an important role in B lymphocyte development, activation, signaling, proliferation and survival.

CAS Number1360053-81-1
PubChem CID74892828
IUPAC Namebenzenesulfonic acid;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC28H28FN5O6S
Molecular Weight581.6
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity745
SMILES
COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)
InChIKey
ABSXPNGWJFAPRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spebrutinib Besylate
CAS: 1360053-81-1
CID: 74892828
Formula: C28H28FN5O6S
MW: 581.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass581.17443297
Monoisotopic Mass581.17443297
Topological Polar Surface Area160 Ų
Heavy Atom Count41
Formal Charge0
Complexity745
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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