General Information of the Compound
Compound ID
CP0378987
Compound Name
(4,4-difluorocyclohexyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
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Structure
Formula
C21H20F2N2OS
Molecular Weight
386.467
Canonical SMILES
FC1(F)CCC(CC1)C(=O)N1CCc2nc(sc2C1)C#Cc1ccccc1
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InChI
InChI=1S/C21H20F2N2OS/c22-21(23)11-8-16(9-12-21)20(26)25-13-10-17-18(14-25)27-19(24-17)7-6-15-4-2-1-3-5-15/h1-5,16H,8-14H2
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InChIKey
LVFFDIKQDLNPRW-UHFFFAOYSA-N
Physicochemical Property
logP
4.2531
Rotatable Bonds
1
Heavy Atom Count
27
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 71713172
ChEMBL ID
CHEMBL2401758
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 = 70 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS