General Information of the Compound
Compound ID
CP0032229
Compound Name
2-(dimethylamino)-N-[4-[8-(6-methoxypyridin-3-yl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]acetamide
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Structure
Formula
C27H24N4O4
Molecular Weight
468.513
Canonical SMILES
COc1ccc(cn1)-c1ccc2oc3ccc(=O)n(-c4ccc(NC(=O)CN(C)C)cc4)c3c2c1
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InChI
InChI=1S/C27H24N4O4/c1-30(2)16-24(32)29-19-6-8-20(9-7-19)31-26(33)13-11-23-27(31)21-14-17(4-10-22(21)35-23)18-5-12-25(34-3)28-15-18/h4-15H,16H2,1-3H3,(H,29,32)
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InChIKey
GZKWBGXCMWTSEU-UHFFFAOYSA-N
Physicochemical Property
logP
4.3076
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
89.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 141509628
ChEMBL ID
CHEMBL4248320
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 237 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 119 nM