General Information of the Compound
Compound ID
CP0552017
Compound Name
4-(3,4-dimethoxyphenyl)-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]-1,3-oxazole
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Structure
Formula
C20H15F3N4O4
Molecular Weight
432.358
Canonical SMILES
COc1ccc(cc1OC)-c1coc(n1)-c1cc(OC(F)(F)F)ccc1-n1cncn1
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InChI
InChI=1S/C20H15F3N4O4/c1-28-17-6-3-12(7-18(17)29-2)15-9-30-19(26-15)14-8-13(31-20(21,22)23)4-5-16(14)27-11-24-10-25-27/h3-11H,1-2H3
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InChIKey
BALOOAJRLWUXJH-UHFFFAOYSA-N
Physicochemical Property
logP
4.5051
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
84.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
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).

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PubChem ID
CID: 155511295
ChEMBL ID
CHEMBL4435790
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 = 7630 nM
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