General Information of the Compound
Compound ID
CP0229225
Compound Name
1-quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
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Structure
Formula
C22H13N5S
Molecular Weight
379.448
Canonical SMILES
c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
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InChI
InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
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InChIKey
NTHOVVGBWASJDT-UHFFFAOYSA-N
Physicochemical Property
logP
5.2454
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
56.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 134132267
ChEMBL ID
CHEMBL3910848
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: PT01476, Mitogen-activated protein kinase kinase kinase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 440 nM
2 IC50 = 540 nM