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AS-1763

CAT: 0013-GTR19189318-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189318-02Size:5 mg
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Description
AS-1763 is a potent and selective oral BTK inhibitor exhibiting an IC50 of 0.85 nM. It is a valuable research tool for investigating B-cell signaling pathways in both in vitro biochemical assays and in vivo models of autoimmune and oncological diseases.
CAS Number
2227211-00-7
Product Name Alternative
AS 1763, AS1763, AS-1763, BTK
Field of Research
Cardiovascular Research, Signal Transduction
Purity
≥95% (May vary between batches)
Smiles
O=C1C=2C (F) =CC (=CC2C=CN1C3=CC=CC (C=4N=C (N=C5NC (=CC54) C6=CCN (CC6) C7COC7) N) =C3CO) C8CC8
Molecular Formula
C33H31FN6O3
Molecular Weight
578.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Docirbrutinib

Docirbrutinib is a small molecule drug. The usage of the INN stem '-brutinib' in the name indicates that Docirbrutinib is a agammaglobulinaemia tyrosine kinase (Bruton tyrosine kinase) inhibitor. Docirbrutinib is under investigation in clinical trial NCT05602363 (AS-1763 in Patients With Previously Treated CLL/SLL or Non-Hodgkin Lymphoma). Docirbrutinib has a monoisotopic molecular weight of 578.24 Da.

CAS Number2227211-00-7
PubChem CID134558471
IUPAC Name2-[3-[2-amino-6-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
Molecular FormulaC33H31FN6O3
Molecular Weight578.6
XLogP3.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1110
SMILES
C1CC1C2=CC(=C3C(=C2)C=CN(C3=O)C4=CC=CC(=C4CO)C5=C6C=C(NC6=NC(=N5)N)C7=CCN(CC7)C8COC8)F
InChI
InChI=1S/C33H31FN6O3/c34-26-13-21(18-4-5-18)12-20-8-11-40(32(42)29(20)26)28-3-1-2-23(25(28)15-41)30-24-14-27(36-31(24)38-33(35)37-30)19-6-9-39(10-7-19)22-16-43-17-22/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38)
InChIKey
LJODJUIHONTDMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Docirbrutinib
CAS: 2227211-00-7
CID: 134558471
Formula: C33H31FN6O3
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass578.24416703
Monoisotopic Mass578.24416703
Topological Polar Surface Area121 Ų
Heavy Atom Count43
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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