General Information of the Compound
Compound ID
CP0541336
Compound Name
4-chloro-N-[1-(3-ethylimidazo[4,5-b]pyridin-2-yl)ethyl]benzenesulfonamide
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Structure
Formula
C16H17ClN4O2S
Molecular Weight
364.858
Canonical SMILES
CCn1c(nc2cccnc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
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InChI
InChI=1S/C16H17ClN4O2S/c1-3-21-15(19-14-5-4-10-18-16(14)21)11(2)20-24(22,23)13-8-6-12(17)7-9-13/h4-11,20H,3H2,1-2H3
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InChIKey
YXIVCZGIYADXQC-UHFFFAOYSA-N
Physicochemical Property
logP
3.1441
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
76.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 59177167
ChEMBL ID
CHEMBL3605526
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 2340 nM
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