General Information of the Compound
Compound ID
CP0513218
Compound Name
5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
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Structure
Formula
C15H7F6N3O
Molecular Weight
359.229
Canonical SMILES
FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1nc(no1)-c1ccccn1
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InChI
InChI=1S/C15H7F6N3O/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-23-12(24-25-13)11-3-1-2-4-22-11/h1-7H
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InChIKey
OOTQJNYNAWRSNT-UHFFFAOYSA-N
Physicochemical Property
logP
4.8362
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
51.81
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 71460568
SID: 163445720
ChEMBL ID
CHEMBL2164542
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS