General Information of the Compound
Compound ID
CP0459159
Compound Name
5-[2,5-bis(chloranyl)phenyl]-N-(2-chloranyl-6-methyl-phenyl)furan-2-carboxamide
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Structure
Formula
C18H12Cl3NO2
Molecular Weight
380.658
Canonical SMILES
Cc1cccc(Cl)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
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InChI
InChI=1S/C18H12Cl3NO2/c1-10-3-2-4-14(21)17(10)22-18(23)16-8-7-15(24-16)12-9-11(19)5-6-13(12)20/h2-9H,1H3,(H,22,23)
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InChIKey
PSCSBGILTZSGOT-UHFFFAOYSA-N
Physicochemical Property
logP
6.46752
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
42.24
Hydrogen Bond Donor Count
1
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: 44607579
ChEMBL ID
CHEMBL1511831
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 = 169 nM
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