General Information of the Compound
Compound ID
CP0550953
Compound Name
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
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Structure
Formula
C18H8F5N5O4
Molecular Weight
453.283
Canonical SMILES
FC(F)(F)Oc1ccc(c(c1)-c1nnc(o1)-c1ccc2OC(F)(F)Oc2c1)-n1cncn1
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InChI
InChI=1S/C18H8F5N5O4/c19-17(20,21)30-10-2-3-12(28-8-24-7-25-28)11(6-10)16-27-26-15(29-16)9-1-4-13-14(5-9)32-18(22,23)31-13/h1-8H
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InChIKey
PCBGSFFECNVIKO-UHFFFAOYSA-N
Physicochemical Property
logP
4.2044
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
97.32
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
32

"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: 155567203
ChEMBL ID
CHEMBL4588461
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: PT03457, Metabotropic glutamate receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS