General Information of the Compound
Compound ID
CP0552023
Compound Name
3-(3,4-dimethoxyphenyl)-5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
    Show/Hide
Structure
Formula
C19H14F3N5O4
Molecular Weight
433.346
Canonical SMILES
COc1ccc(cc1OC)-c1noc(n1)-c1cc(OC(F)(F)F)ccc1-n1cncn1
    Show/Hide
InChI
InChI=1S/C19H14F3N5O4/c1-28-15-6-3-11(7-16(15)29-2)17-25-18(31-26-17)13-8-12(30-19(20,21)22)4-5-14(13)27-10-23-9-24-27/h3-10H,1-2H3
    Show/Hide
InChIKey
CVSJMGJYIXRPBG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9001
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
97.32
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155564419
ChEMBL ID
CHEMBL4572513
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 = 1320 nM
   TI
   LI
   LO
   TS