General Information of the Compound
Compound ID
CP0535722
Compound Name
(2Z)-2-[(4-morpholin-4-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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Structure
Formula
C20H17N3O2S
Molecular Weight
363.442
Canonical SMILES
O=c1n2c(nc3ccccc23)s\c1=C/c1ccc(cc1)N1CCOCC1
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InChI
InChI=1S/C20H17N3O2S/c24-19-18(26-20-21-16-3-1-2-4-17(16)23(19)20)13-14-5-7-15(8-6-14)22-9-11-25-12-10-22/h1-8,13H,9-12H2/b18-13-
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InChIKey
DWOYWRKVKGTEBA-AQTBWJFISA-N
Physicochemical Property
logP
2.2935
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
46.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 2244222
SID: 16330081
ChEMBL ID
CHEMBL2391014
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: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 8910 nM
   TI
   LI
   LO
   TS