General Information of the Compound
Compound ID
CP0486589
Compound Name
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
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Structure
Formula
C19H19ClF3N3O2
Molecular Weight
413.827
Canonical SMILES
FC(F)(F)C1CCC(CC1)C(=O)N1CC(C1)c1nc(no1)-c1cccc(Cl)c1
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InChI
InChI=1S/C19H19ClF3N3O2/c20-15-3-1-2-12(8-15)16-24-17(28-25-16)13-9-26(10-13)18(27)11-4-6-14(7-5-11)19(21,22)23/h1-3,8,11,13-14H,4-7,9-10H2
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InChIKey
JQJRXUIKLIORNF-UHFFFAOYSA-N
Physicochemical Property
logP
4.6845
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
59.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 71449386
SID: 163440814
ChEMBL ID
CHEMBL2151500
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 = 1000 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS