General Information of the Compound
Compound ID
CP0300594
Compound Name
N-(1-morpholin-4-ylpropan-2-yl)-6-(8-pyridin-4-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
    Show/Hide
Structure
Formula
C28H26N8OS
Molecular Weight
522.638
Canonical SMILES
CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1
    Show/Hide
InChI
InChI=1S/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)
    Show/Hide
InChIKey
CJYYXCQNHDCPKF-UHFFFAOYSA-N
Physicochemical Property
logP
4.773
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
93.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 134136236
ChEMBL ID
CHEMBL3890505
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 = 9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 70 nM
2 IC50 = 80 nM