General Information of the Compound
Compound ID
CP0037887
Compound Name
5-(2,5-dichlorophenyl)-N-(4-(2-hydroxyethoxy)-2,6-dimethylphenyl)furan-2-carboxamide
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Structure
Formula
C21H19Cl2NO4
Molecular Weight
420.292
Canonical SMILES
Cc1cc(OCCO)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
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InChI
InChI=1S/C21H19Cl2NO4/c1-12-9-15(27-8-7-25)10-13(2)20(12)24-21(26)19-6-5-18(28-19)16-11-14(22)3-4-17(16)23/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26)
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InChIKey
MHYIZVPQCSHBHD-UHFFFAOYSA-N
Physicochemical Property
logP
5.49364
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
71.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 54587490
ChEMBL ID
CHEMBL1779905
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
IC50 = 44 nM
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