General Information of the Compound
Compound ID
CP0200315
Compound Name
[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methylcyclohexyl)methanone
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Structure
Formula
C19H22FN3O2
Molecular Weight
343.402
Canonical SMILES
CC1CCCCC1C(=O)N1CC(C1)c1nc(no1)-c1cccc(F)c1
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InChI
InChI=1S/C19H22FN3O2/c1-12-5-2-3-8-16(12)19(24)23-10-14(11-23)18-21-17(22-25-18)13-6-4-7-15(20)9-13/h4,6-7,9,12,14,16H,2-3,5,8,10-11H2,1H3
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InChIKey
HGULSDBPQFERGA-UHFFFAOYSA-N
Physicochemical Property
logP
3.6278
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
59.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 71451192
SID: 163440860
ChEMBL ID
CHEMBL2151616
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 = 540 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS