General Information of the Compound
Compound ID
CP0569227
Compound Name
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(3-fluoropropylimino)-3-(2-methylphenyl)-1,3-thiazolidin-4-one
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Formula
C20H18ClFN2O2S
Molecular Weight
404.894
Canonical SMILES
Cc1ccccc1N1C(=O)\C(S\C1=N/CCCF)=C\c1ccc(O)c(Cl)c1
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InChI
InChI=1S/C20H18ClFN2O2S/c1-13-5-2-3-6-16(13)24-19(26)18(27-20(24)23-10-4-9-22)12-14-7-8-17(25)15(21)11-14/h2-3,5-8,11-12,25H,4,9-10H2,1H3/b18-12-,23-20-
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InChIKey
AZSOWDIRECVSDI-AWDJCAROSA-N
Physicochemical Property
logP
5.19052
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
52.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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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ChEMBL ID
CHEMBL4747234
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000436 PathHunter CHO-K1 EDG1 beta-arrestin Cricetulus griseus (Chinese hamster)  1
1
IC50 = 25.12 nM
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