General Information of the Compound
Compound ID
CP0461436
Compound Name
3-[2-(2,4-dichlorophenoxy)ethoxy]-2-iodo-6-methylpyridine
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Structure
Formula
C14H12Cl2INO2
Molecular Weight
424.065
Canonical SMILES
Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1
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InChI
InChI=1S/C14H12Cl2INO2/c1-9-2-4-13(14(17)18-9)20-7-6-19-12-5-3-10(15)8-11(12)16/h2-5,8H,6-7H2,1H3
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InChIKey
RSHQCAXNQDJUOW-UHFFFAOYSA-N
Physicochemical Property
logP
4.75922
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
31.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 56835136
SID: 134961841
ChEMBL ID
CHEMBL1933151
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
EC50 = 54 nM
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