General Information of the Compound
Compound ID
CP0433423
Compound Name
5-cyclohexylsulfonyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
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Structure
Formula
C20H22N2O2S2
Molecular Weight
386.542
Canonical SMILES
O=S(=O)(C1CCCCC1)N1CCc2nc(sc2C1)C#Cc1ccccc1
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InChI
InChI=1S/C20H22N2O2S2/c23-26(24,17-9-5-2-6-10-17)22-14-13-18-19(15-22)25-20(21-18)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-10,13-15H2
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InChIKey
BCCVQAODABZVGB-UHFFFAOYSA-N
Physicochemical Property
logP
3.5635
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
50.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 71713611
ChEMBL ID
CHEMBL2403654
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 480 nM
   TI
   LI
   LO
   TS