General Information of the Compound
Compound ID
CP0398847
Compound Name
[(1S)-1-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl] N-phenylcarbamate
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Structure
Formula
C14H14N4O2S
Molecular Weight
302.359
Canonical SMILES
C[C@H](OC(=O)Nc1ccccc1)c1sc2ncnn2c1C
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InChI
InChI=1S/C14H14N4O2S/c1-9-12(21-13-15-8-16-18(9)13)10(2)20-14(19)17-11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,17,19)/t10-/m0/s1
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InChIKey
AOUUMBPBMVOBSP-JTQLQIEISA-N
Physicochemical Property
logP
3.40892
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
68.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 1489964
ChEMBL ID
CHEMBL1630075
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 > 10000 nM
   TI
   LI
   LO
   TS