General Information of the Compound
Compound ID
CP0527169
Compound Name
1-(6-methyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)ethyl N-(4-chlorophenyl)carbamate
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Structure
Formula
C14H13ClN4O3
Molecular Weight
320.736
Canonical SMILES
CC(OC(=O)Nc1ccc(Cl)cc1)c1oc2ncnn2c1C
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InChI
InChI=1S/C14H13ClN4O3/c1-8-12(22-13-16-7-17-19(8)13)9(2)21-14(20)18-11-5-3-10(15)4-6-11/h3-7,9H,1-2H3,(H,18,20)
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InChIKey
YABYCKKYALWPEX-UHFFFAOYSA-N
Physicochemical Property
logP
3.59382
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
81.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 53321916
ChEMBL ID
CHEMBL1630062
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 = 2511.89 nM
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