General Information of the Compound
Compound ID
CP0373143
Compound Name
N-(2,6-dimethylphenyl)-5-(furan-2-yl)-N-methylfuran-2-carboxamide
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Structure
Formula
C18H17NO3
Molecular Weight
295.338
Canonical SMILES
CN(C(=O)c1ccc(o1)-c1ccco1)c1c(C)cccc1C
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InChI
InChI=1S/C18H17NO3/c1-12-6-4-7-13(2)17(12)19(3)18(20)16-10-9-15(22-16)14-8-5-11-21-14/h4-11H,1-3H3
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InChIKey
GHZBMFOFPCDLLO-UHFFFAOYSA-N
Physicochemical Property
logP
4.43304
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
46.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 54584551
ChEMBL ID
CHEMBL1779917
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 = 130 nM
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