General Information of the Compound
Compound ID
CP0420111
Compound Name
3-[3-[4-(aminomethyl)phenyl]-5-chloroimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
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Structure
Formula
C18H16Cl2N6
Molecular Weight
387.274
Canonical SMILES
Cl.NCc1ccc(cc1)-n1c(nc2ccc(Cl)nc12)-c1cccnc1N
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InChI
InChI=1S/C18H15ClN6.ClH/c19-15-8-7-14-18(24-15)25(12-5-3-11(10-20)4-6-12)17(23-14)13-2-1-9-22-16(13)21;/h1-9H,10,20H2,(H2,21,22);1H
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InChIKey
RWSBGTSJZNBCAC-UHFFFAOYSA-N
Physicochemical Property
logP
3.5986
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
95.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 60155270
SID: 144086260
ChEMBL ID
CHEMBL4545250
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 = 270 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 = 1900 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 = 2600 nM
   TI
   LI
   LO
   TS