General Information of the Compound
Compound ID
CP0384904
Compound Name
3-(4-fluorophenyl)-5-[1-(6-fluoropyridin-3-yl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]-1,2,4-oxadiazole
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Structure
Formula
C19H14F2N6O
Molecular Weight
380.358
Canonical SMILES
Fc1ccc(cc1)-c1noc(n1)C1CCc2c(C1)nnn2-c1ccc(F)nc1
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InChI
InChI=1S/C19H14F2N6O/c20-13-4-1-11(2-5-13)18-23-19(28-25-18)12-3-7-16-15(9-12)24-26-27(16)14-6-8-17(21)22-10-14/h1-2,4-6,8,10,12H,3,7,9H2
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InChIKey
KJEWSUMYPRQCGB-UHFFFAOYSA-N
Physicochemical Property
logP
3.263
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
82.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 127035182
ChEMBL ID
CHEMBL3735458
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
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 > 25118.86 nM
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