General Information of the Compound
Compound ID
CP0570399
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
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Formula
C20H19BrN2O2S
Molecular Weight
431.355
Canonical SMILES
CCC\N=C1/S\C(=C/c2ccc(O)c(Br)c2)C(=O)N1c1ccccc1C
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InChI
InChI=1S/C20H19BrN2O2S/c1-3-10-22-20-23(16-7-5-4-6-13(16)2)19(25)18(26-20)12-14-8-9-17(24)15(21)11-14/h4-9,11-12,24H,3,10H2,1-2H3/b18-12-,22-20-
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InChIKey
MWQNJADYDLCFTQ-JLZFKDTQSA-N
Physicochemical Property
logP
5.35002
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
52.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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
CHEMBL4790404
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 = 19.95 nM
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