General Information of the Compound
Compound ID
CP0398845
Compound Name
1-[6-methyl-2-(trifluoromethyl)-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl]ethyl N-phenylcarbamate
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Structure
Formula
C15H13F3N4O3
Molecular Weight
354.288
Canonical SMILES
CC(OC(=O)Nc1ccccc1)c1oc2nc(nn2c1C)C(F)(F)F
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InChI
InChI=1S/C15H13F3N4O3/c1-8-11(25-13-20-12(15(16,17)18)21-22(8)13)9(2)24-14(23)19-10-6-4-3-5-7-10/h3-7,9H,1-2H3,(H,19,23)
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InChIKey
BDNZVCRTCLYQQP-UHFFFAOYSA-N
Physicochemical Property
logP
3.95922
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
81.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 53321504
ChEMBL ID
CHEMBL1630070
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 = 39.81 nM
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