General Information of the Compound
Compound ID
CP0397767
Compound Name
5-(3-chlorophenyl)-N-(2,6-dimethylphenyl)-2-furamide
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Structure
Formula
C19H16ClNO2
Molecular Weight
325.795
Canonical SMILES
Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cccc(Cl)c1
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InChI
InChI=1S/C19H16ClNO2/c1-12-5-3-6-13(2)18(12)21-19(22)17-10-9-16(23-17)14-7-4-8-15(20)11-14/h3-11H,1-2H3,(H,21,22)
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InChIKey
CMIVNSUOASYQSC-UHFFFAOYSA-N
Physicochemical Property
logP
5.46914
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
42.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 878124
ChEMBL ID
CHEMBL1354080
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 = 497 nM
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