General Information of the Compound
Compound ID
CP0474388
Compound Name
N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)-3-(1,3,4-oxadiazol-2-yl)quinolin-4-amine
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Structure
Formula
C24H22N6O
Molecular Weight
410.481
Canonical SMILES
Cc1ccc(cc1)-c1ccc2ncc(-c3nnco3)c(NCCCn3ccnc3)c2c1
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InChI
InChI=1S/C24H22N6O/c1-17-3-5-18(6-4-17)19-7-8-22-20(13-19)23(21(14-27-22)24-29-28-16-31-24)26-9-2-11-30-12-10-25-15-30/h3-8,10,12-16H,2,9,11H2,1H3,(H,26,27)
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InChIKey
LEZAYIDJYAUMRT-UHFFFAOYSA-N
Physicochemical Property
logP
4.95892
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
81.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 153370113
ChEMBL ID
CHEMBL4461116
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 = 1060 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 3750 nM
   TI
   LI
   LO
   TS