General Information of the Compound
Compound ID
CP0452257
Compound Name
7-chloro-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydroquinolin-2-one
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Structure
Formula
C19H15Cl2N3O2
Molecular Weight
388.254
Canonical SMILES
Clc1cccc(c1)-c1noc(CCN2C(=O)CCc3ccc(Cl)cc23)n1
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InChI
InChI=1S/C19H15Cl2N3O2/c20-14-3-1-2-13(10-14)19-22-17(26-23-19)8-9-24-16-11-15(21)6-4-12(16)5-7-18(24)25/h1-4,6,10-11H,5,7-9H2
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InChIKey
MCAKTFKDPVNZIW-UHFFFAOYSA-N
Physicochemical Property
logP
4.5653
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
59.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 70682457
ChEMBL ID
CHEMBL2069396
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 = 550 nM
   TI
   LI
   LO
   TS