General Information of the Compound
Compound ID
CP0577851
Compound Name
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[(3-pyridin-3-ylbenzoyl)amino]benzamide
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Structure
Formula
C30H25N7O2
Molecular Weight
515.577
Canonical SMILES
Cc1ccc(NC(=O)c2cccc(c2)-c2cccnc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
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InChI
InChI=1S/C30H25N7O2/c1-19-10-11-25(35-28(38)21-6-2-5-20(13-21)22-7-4-12-32-16-22)15-27(19)29(39)36-26-17-33-30(34-18-26)37-24-9-3-8-23(31)14-24/h2-18H,31H2,1H3,(H,35,38)(H,36,39)(H,33,34,37)
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InChIKey
RJVBLELKWSSFMN-UHFFFAOYSA-N
Physicochemical Property
logP
5.67742
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
134.92
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 168275777
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: PT01654, Tyrosine-protein kinase Blk
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 42.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 226.9 nM
   TI
   LI
   LO
   TS