General Information of the Compound
Compound ID
CP0557390
Compound Name
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-hydroxyphenyl)-2-propylimino-1,3-thiazolidin-4-one
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Formula
C19H17ClN2O3S
Molecular Weight
388.876
Canonical SMILES
CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1O
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InChI
InChI=1S/C19H17ClN2O3S/c1-2-9-21-19-22(14-5-3-4-6-16(14)24)18(25)17(26-19)11-12-7-8-15(23)13(20)10-12/h3-8,10-11,23-24H,2,9H2,1H3/b17-11-,21-19-
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InChIKey
DBQJYWVLJDOTGA-WQZDFCHPSA-N
Physicochemical Property
logP
4.6381
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
73.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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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ChEMBL ID
CHEMBL4757599
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 = 251.19 nM
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