General Information of the Compound
Compound ID
CP0487045
Compound Name
N-(3-chlorophenyl)-9H-pyrido[2,3-b]indol-4-amine
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Structure
Formula
C17H12ClN3
Molecular Weight
293.757
Canonical SMILES
Clc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
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InChI
InChI=1S/C17H12ClN3/c18-11-4-3-5-12(10-11)20-15-8-9-19-17-16(15)13-6-1-2-7-14(13)21-17/h1-10H,(H2,19,20,21)
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InChIKey
CEZMWLPQGCFDGW-UHFFFAOYSA-N
Physicochemical Property
logP
5.1131
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
40.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 76325760
ChEMBL ID
CHEMBL3133822
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: PT00859, Protein-tyrosine kinase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.75 nM
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 66 nM
   TI
   LI
   LO
   TS