General Information of the Compound
Compound ID
CP0453697
Compound Name
2-[4-[2-(2-aminopyridin-3-yl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]-N-phenylacetamide
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Structure
Formula
C30H23N7O
Molecular Weight
497.562
Canonical SMILES
Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
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InChI
InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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InChIKey
ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.3079
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
111.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 58344924
SID: 144086765
ChEMBL ID
CHEMBL2177829
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
CL000303 AN3-CA Homo sapiens (Human)  3
1
IC50 = 51 nM
   TI
   LI
   LO
   TS
2
IC50 = 69 nM
   TI
   LI
   LO
   TS
3
IC50 = 2500 nM
   TI
   LI
   LO
   TS
CL000072 A2780 Homo sapiens (Human)  3
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
2
IC50 = 65 nM
   TI
   LI
   LO
   TS
3
IC50 = 480 nM
   TI
   LI
   LO
   TS
Protein ID: PT01131, RAC-beta serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 25 nM
   TI
   LI
   LO
   TS
Protein ID: PT01022, RAC-gamma serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 390 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000303 AN3-CA Homo sapiens (Human)  1
1
IC50 = 8800 nM
   TI
   LI
   LO
   TS