General Information of the Compound
Compound ID
CP0443555
Compound Name
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
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Structure
Formula
C19H16ClN3O3
Molecular Weight
369.808
Canonical SMILES
COc1ccc(cc1)N1CC(CC1=O)c1nc(no1)-c1cccc(Cl)c1
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InChI
InChI=1S/C19H16ClN3O3/c1-25-16-7-5-15(6-8-16)23-11-13(10-17(23)24)19-21-18(22-26-19)12-3-2-4-14(20)9-12/h2-9,13H,10-11H2,1H3
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InChIKey
YPFJBDRTBYDSSQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.9191
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
68.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 16955951
SID: 163453163
ChEMBL ID
CHEMBL2071570
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
CL000050 HEK293-A Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 3520 nM
   TI
   LI
   LO
   TS