General Information of the Compound
Compound ID
CP0388813
Compound Name
4-cyano-N-[(1R)-1-(1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
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Structure
Formula
C17H17N5O2S
Molecular Weight
355.423
Canonical SMILES
CCn1c(nc2cnccc12)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
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InChI
InChI=1S/C17H17N5O2S/c1-3-22-16-8-9-19-11-15(16)20-17(22)12(2)21-25(23,24)14-6-4-13(10-18)5-7-14/h4-9,11-12,21H,3H2,1-2H3/t12-/m1/s1
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InChIKey
XKTNOHWWTWNEHA-GFCCVEGCSA-N
Physicochemical Property
logP
2.36238
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
100.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 59177290
ChEMBL ID
CHEMBL3605552
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 = 34 nM
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