General Information of the Compound
Compound ID
CP0507067
Compound Name
4-[1-(3H-benzimidazol-5-yl)imidazo[4,5-c][1,7]naphthyridin-8-yl]-1,2-thiazole
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Structure
Formula
C19H11N7S
Molecular Weight
369.413
Canonical SMILES
c1nc2ccc(cc2[nH]1)-n1cnc2cnc3cnc(cc3c12)-c1cnsc1
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InChI
InChI=1S/C19H11N7S/c1-2-14-16(23-9-22-14)3-12(1)26-10-24-18-7-21-17-6-20-15(4-13(17)19(18)26)11-5-25-27-8-11/h1-10H,(H,22,23)
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InChIKey
ATRPKCGPUYVUPB-UHFFFAOYSA-N
Physicochemical Property
logP
3.9685
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
85.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 134144475
ChEMBL ID
CHEMBL3955726
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 = 160 nM
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