General Information of the Compound
Compound ID
CP0300592
Compound Name
N-(2-morpholin-4-ylethyl)-6-(8-phenylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
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Structure
Formula
C28H25N7OS
Molecular Weight
507.623
Canonical SMILES
C(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccccc1
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InChI
InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
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InChIKey
WJOPLUBIUOVUKG-UHFFFAOYSA-N
Physicochemical Property
logP
4.9895
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
80.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 121493969
ChEMBL ID
CHEMBL3899461
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 = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 270 nM
2 IC50 = 280 nM