General Information of the Compound
Compound ID
CP0505477
Compound Name
1-(2-cyclopropyl-6-methyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)ethyl N-phenylcarbamate
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Structure
Formula
C17H18N4O3
Molecular Weight
326.356
Canonical SMILES
CC(OC(=O)Nc1ccccc1)c1oc2nc(nn2c1C)C1CC1
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InChI
InChI=1S/C17H18N4O3/c1-10-14(24-16-19-15(12-8-9-12)20-21(10)16)11(2)23-17(22)18-13-6-4-3-5-7-13/h3-7,11-12H,8-9H2,1-2H3,(H,18,22)
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InChIKey
NRUKXBVEHWTHOE-UHFFFAOYSA-N
Physicochemical Property
logP
3.81782
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
81.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 53316664
ChEMBL ID
CHEMBL1630066
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 12.59 nM
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