General Information of the Compound
Compound ID
CP0524458
Compound Name
N-[4-(2-amino-2-oxoethoxy)-2,6-dimethylphenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
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Structure
Formula
C21H18Cl2N2O4
Molecular Weight
433.291
Canonical SMILES
Cc1cc(OCC(N)=O)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
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InChI
InChI=1S/C21H18Cl2N2O4/c1-11-7-14(28-10-19(24)26)8-12(2)20(11)25-21(27)18-6-5-17(29-18)15-9-13(22)3-4-16(15)23/h3-9H,10H2,1-2H3,(H2,24,26)(H,25,27)
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InChIKey
JIOZHMIJMZYXOF-UHFFFAOYSA-N
Physicochemical Property
logP
4.98664
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
94.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 54582605
ChEMBL ID
CHEMBL1779891
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 = 52 nM
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