General Information of the Compound
Compound ID
CP0442967
Compound Name
[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
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Structure
Formula
C22H21FN2O3
Molecular Weight
380.419
Canonical SMILES
CC1(C)N(CCc2nc(COc3ccccc3)oc12)C(=O)c1ccc(F)cc1
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InChI
InChI=1S/C22H21FN2O3/c1-22(2)20-18(24-19(28-20)14-27-17-6-4-3-5-7-17)12-13-25(22)21(26)15-8-10-16(23)11-9-15/h3-11H,12-14H2,1-2H3
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InChIKey
NBEVKDFCWNYVCR-UHFFFAOYSA-N
Physicochemical Property
logP
4.3263
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
55.57
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: 122186364
ChEMBL ID
CHEMBL3605298
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)  1
1
EC50 = 510 nM
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