General Information of the Compound
Compound ID
CP0375609
Compound Name
2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
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Structure
Formula
C14H9FN2OS
Molecular Weight
272.304
Canonical SMILES
Fc1cccc(c1)C#Cc1nc2CCNC(=O)c2s1
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InChI
InChI=1S/C14H9FN2OS/c15-10-3-1-2-9(8-10)4-5-12-17-11-6-7-16-14(18)13(11)19-12/h1-3,8H,6-7H2,(H,16,18)
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InChIKey
BNTBDLUANMYFHE-UHFFFAOYSA-N
Physicochemical Property
logP
1.9679
Rotatable Bonds
0
Heavy Atom Count
19
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 71712435
ChEMBL ID
CHEMBL2403660
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 = 290 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS