General Information of the Compound
Compound ID
CP0447344
Compound Name
4-tert-butyl-N-[3-[5-[4-(4-methoxypiperidine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxopyridin-3-yl]-2-methylphenyl]benzamide
    Show/Hide
Structure
Formula
C40H45N5O5
Molecular Weight
675.83
Canonical SMILES
COC1CCN(CC1)C(=O)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c2C)cc1NC(=O)C=C
    Show/Hide
InChI
InChI=1S/C40H45N5O5/c1-8-36(46)42-34-23-29(16-17-32(34)38(48)45-20-18-30(50-7)19-21-45)41-35-22-27(24-44(6)39(35)49)31-10-9-11-33(25(31)2)43-37(47)26-12-14-28(15-13-26)40(3,4)5/h8-17,22-24,30,41H,1,18-21H2,2-7H3,(H,42,46)(H,43,47)
    Show/Hide
InChIKey
SGWJIKDTFAMBBT-UHFFFAOYSA-N
Physicochemical Property
logP
7.02962
Rotatable Bonds
9
Heavy Atom Count
50
Polar Areas
121.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
50

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137475517
ChEMBL ID
CHEMBL4066966
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 = 65 nM
   TI
   LI
   LO
   TS