General Information of the Compound
Compound ID
CP0079039
Compound Name
(5Z)-3-(2-aminoethyl)-5-[3-(4-butoxyphenyl)propylidene]-1,3-thiazolidine-2,4-dione
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Structure
Formula
C18H24N2O3S
Molecular Weight
348.468
Canonical SMILES
CCCCOc1ccc(CC\C=C2/SC(=O)N(CCN)C2=O)cc1
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InChI
InChI=1S/C18H24N2O3S/c1-2-3-13-23-15-9-7-14(8-10-15)5-4-6-16-17(21)20(12-11-19)18(22)24-16/h6-10H,2-5,11-13,19H2,1H3/b16-6-
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InChIKey
MPZXLTZVPUSTFY-SOFYXZRVSA-N
Physicochemical Property
logP
3.3361
Rotatable Bonds
9
Heavy Atom Count
24
Polar Areas
72.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 71714682
ChEMBL ID
CHEMBL3287036
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: PT01765, Sphingosine kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4300 nM
2 Ki = 4300 nM
3 Ki = 6400 nM