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Birelentinib

CAT: 0013-GTR19236268-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236268-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Birelentinib is a potent small molecule inhibitor of both wild-type and mutant Bruton's tyrosine kinase (BTK), exhibiting IC50 values of 6.72 nM and 6.11 nM, respectively. It is a valuable research tool for studying B-cell signaling pathways in hematological malignancies, applicable in both in vitro biochemical assays and in vivo disease models.
CAS Number
2662512-15-2
Field of Research
Cardiovascular Research, Signal Transduction
Purity
99.36% (May vary between batches)
Smiles
NC=1C2=C (N=C (N2N=CN1) [C@@H]3CC[C@@H] (CO) OC3) C4=CC=C (OC5=C (F) C (F) =CC=C5) C=C4
Molecular Formula
C23H21F2N5O3
Molecular Weight
453.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Birelentinib

Birelentinib is an orally bioavailable non-covalent dual inhibitor of tyrosine-protein kinases Lyn (LYN) and BTK (Bruton's tyrosine kinase; Bruton agammaglobulinemia tyrosine kinase), with potential antineoplastic activity. Upon oral administration, birelentinib targets and inhibits both LYN and BTK, thereby blocking both BTK-dependent and BTK-independent B-cell antigen receptor (BCR) signaling pathways. This prevents the proliferation of malignant B-cells in which the BCR signaling pathway is overactivated. Birelentinib is able to cross the blood-brain barrier (BBB) and thus potentially useful in the treatment of central nervous system (CNS) metastases.

CAS Number2662512-15-2
PubChem CID156565109
IUPAC Name[(2S,5S)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]oxan-2-yl]methanol
Molecular FormulaC23H21F2N5O3
Molecular Weight453.4
XLogP2.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity643
SMILES
C1C[C@H](OC[C@@H]1C2=NC(=C3N2N=CN=C3N)C4=CC=C(C=C4)OC5=C(C(=CC=C5)F)F)CO
InChI
InChI=1S/C23H21F2N5O3/c24-17-2-1-3-18(19(17)25)33-15-7-4-13(5-8-15)20-21-22(26)27-12-28-30(21)23(29-20)14-6-9-16(10-31)32-11-14/h1-5,7-8,12,14,16,31H,6,9-11H2,(H2,26,27,28)/t14-,16+/m1/s1
InChIKey
NQJKXHPWHYRGST-ZBFHGGJFSA-N
Chemical Structure
2D Structure
2D structure of Birelentinib
CAS: 2662512-15-2
CID: 156565109
Formula: C23H21F2N5O3
MW: 453.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass453.16124587
Monoisotopic Mass453.16124587
Topological Polar Surface Area108 Ų
Heavy Atom Count33
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-160167Birelentinib

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