General Information of the Compound
Compound ID
CP0500025
Compound Name
1-(6-methyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)ethyl N-(3,4-dichlorophenyl)carbamate
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Structure
Formula
C14H12Cl2N4O3
Molecular Weight
355.181
Canonical SMILES
CC(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1oc2ncnn2c1C
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InChI
InChI=1S/C14H12Cl2N4O3/c1-7-12(23-13-17-6-18-20(7)13)8(2)22-14(21)19-9-3-4-10(15)11(16)5-9/h3-6,8H,1-2H3,(H,19,21)
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InChIKey
UUOVGXMBILZJEO-UHFFFAOYSA-N
Physicochemical Property
logP
4.24722
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
81.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 53320614
ChEMBL ID
CHEMBL1630063
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 = 5011.87 nM
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