General Information of the Compound
Compound ID
CP0512507
Compound Name
5-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-N-methylfuran-2-carboxamide
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Structure
Formula
C22H23NO4
Molecular Weight
365.429
Canonical SMILES
COc1ccc(OC)c(c1)-c1ccc(o1)C(=O)N(C)c1c(C)cccc1C
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InChI
InChI=1S/C22H23NO4/c1-14-7-6-8-15(2)21(14)23(3)22(24)20-12-11-19(27-20)17-13-16(25-4)9-10-18(17)26-5/h6-13H,1-5H3
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InChIKey
JJUDNHMSXGLIAQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.85724
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
51.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 54585494
ChEMBL ID
CHEMBL1779910
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 = 513 nM
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