General Information of the Compound
Compound ID
CP0390703
Compound Name
5-(2-chlorophenyl)-N-(2,6-dimethylphenyl)-N-methylfuran-2-carboxamide
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Structure
Formula
C20H18ClNO2
Molecular Weight
339.822
Canonical SMILES
CN(C(=O)c1ccc(o1)-c1ccccc1Cl)c1c(C)cccc1C
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InChI
InChI=1S/C20H18ClNO2/c1-13-7-6-8-14(2)19(13)22(3)20(23)18-12-11-17(24-18)15-9-4-5-10-16(15)21/h4-12H,1-3H3
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InChIKey
PEIDQLWRTNTHKP-UHFFFAOYSA-N
Physicochemical Property
logP
5.49344
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
33.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 54584549
ChEMBL ID
CHEMBL1779906
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 = 269 nM
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