General Information of the Compound
Compound ID
CP0505019
Compound Name
N-(2,6-dimethylphenyl)-5-thiophen-2-ylfuran-2-carboxamide
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Structure
Formula
C17H15NO2S
Molecular Weight
297.379
Canonical SMILES
Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cccs1
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InChI
InChI=1S/C17H15NO2S/c1-11-5-3-6-12(2)16(11)18-17(19)14-9-8-13(20-14)15-7-4-10-21-15/h3-10H,1-2H3,(H,18,19)
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InChIKey
AFJMCYKWIVQVNW-UHFFFAOYSA-N
Physicochemical Property
logP
4.87724
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
42.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 54586463
ChEMBL ID
CHEMBL1779914
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 = 118 nM
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