General Information of the Compound
Compound ID
CP0422192
Compound Name
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenyl)-3-(1,3,4-oxadiazol-2-yl)quinolin-4-amine
    Show/Hide
Structure
Formula
C24H22N6O2
Molecular Weight
426.48
Canonical SMILES
COc1ccc(cc1)-c1ccc2ncc(-c3nnco3)c(NCCCn3ccnc3)c2c1
    Show/Hide
InChI
InChI=1S/C24H22N6O2/c1-31-19-6-3-17(4-7-19)18-5-8-22-20(13-18)23(21(14-27-22)24-29-28-16-32-24)26-9-2-11-30-12-10-25-15-30/h3-8,10,12-16H,2,9,11H2,1H3,(H,26,27)
    Show/Hide
InChIKey
FXLATWFKCKZBKI-UHFFFAOYSA-N
Physicochemical Property
logP
4.6591
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
90.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 138377597
ChEMBL ID
CHEMBL4454135
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: PT01170, DNA topoisomerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 2740 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 8340 nM
   TI
   LI
   LO
   TS