General Information of the Compound
Compound ID
CP0475354
Compound Name
(5Z)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-hydroxyethylimino)-3-methyl-1,3-thiazolidin-4-one
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Formula
C19H20FN3O2S
Molecular Weight
373.453
Canonical SMILES
CN1C(=O)\C(S\C1=N/CCO)=C\c1cc(C)n(c1C)-c1ccccc1F
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InChI
InChI=1S/C19H20FN3O2S/c1-12-10-14(13(2)23(12)16-7-5-4-6-15(16)20)11-17-18(25)22(3)19(26-17)21-8-9-24/h4-7,10-11,24H,8-9H2,1-3H3/b17-11-,21-19-
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InChIKey
TVXTWFLZHMOJAY-WQZDFCHPSA-N
Physicochemical Property
logP
3.12764
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
57.83
Hydrogen Bond Donor Count
1
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
CHEMBL1910663
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: PT01779, Sphingosine 1-phosphate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 306 nM
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