General Information of the Compound
Compound ID
CP0070026
Compound Name
US10005782, Compound 27b
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Synonyms
( inverted exclamation markA)-BGB-3111
( inverted exclamation markA)-Zanubrutinib
1633350-06-7
AKOS032946689
BCP25045
BCP25838
BCP29110
BDBM249900
BGB3111
CHEMBL3973435
CS-6366
HY-101474
RNOAOAWBMHREKO-UHFFFAOYSA-N
SB18877
SCHEMBL16208602
SCHEMBL19742851
US9447106, 27
Zanubrutinib
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Structure
Formula
C27H29N5O3
Molecular Weight
471.561
Canonical SMILES
NC(=O)c1c2NCCC(C3CCN(CC3)C(=O)C=C)n2nc1-c1ccc(Oc2ccccc2)cc1
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InChI
InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)
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InChIKey
RNOAOAWBMHREKO-UHFFFAOYSA-N
Physicochemical Property
logP
4.2226
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
102.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 135905454
ChEMBL ID
CHEMBL3973435
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01308, Tyrosine-protein kinase BTK
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.63 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
Clinical Information about the Compound
Drug 1 ( Zanubrutinib )
Drug Name Zanubrutinib
Company BeiGene Cambridge, MA
Indication
Mantle cell lymphoma
Approved
Chronic lymphocytic leukaemia
Phase 3
Small lymphocytic lymphoma
Phase 3
Waldenstrom macroglobulinemia
Phase 3
B-cell lymphoma
Phase 1
Target(s)
Tyrosine-protein kinase BTK (ATK)
 Target Info 
Inhibitor