General Information of the Compound
Compound ID
CP0427682
Compound Name
6-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-3-(1,3,4-oxadiazol-2-yl)quinolin-4-amine
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Structure
Formula
C25H27N5O4
Molecular Weight
461.522
Canonical SMILES
COc1ccc(cc1OC)-c1ccc2ncc(-c3nnco3)c(NCCN3CCOCC3)c2c1
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InChI
InChI=1S/C25H27N5O4/c1-31-22-6-4-18(14-23(22)32-2)17-3-5-21-19(13-17)24(20(15-27-21)25-29-28-16-34-25)26-7-8-30-9-11-33-12-10-30/h3-6,13-16H,7-12H2,1-2H3,(H,26,27)
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InChIKey
LXUUOTNZDNGCQU-UHFFFAOYSA-N
Physicochemical Property
logP
3.7131
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
94.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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: 155557567
ChEMBL ID
CHEMBL4558621
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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