General Information of the Compound
Compound ID
CP0427685
Compound Name
ethyl 6-(3,4-dimethoxyphenyl)-4-(3-imidazol-1-ylpropylamino)quinoline-3-carboxylate
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Structure
Formula
C26H28N4O4
Molecular Weight
460.534
Canonical SMILES
CCOC(=O)c1cnc2ccc(cc2c1NCCCn1ccnc1)-c1ccc(OC)c(OC)c1
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InChI
InChI=1S/C26H28N4O4/c1-4-34-26(31)21-16-29-22-8-6-18(19-7-9-23(32-2)24(15-19)33-3)14-20(22)25(21)28-10-5-12-30-13-11-27-17-30/h6-9,11,13-17H,4-5,10,12H2,1-3H3,(H,28,29)
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InChIKey
QXGMWQDWDIGCJG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7944
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
87.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 155532863
ChEMBL ID
CHEMBL4468407
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 > 10000 nM
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