General Information of the Compound
Compound ID
CP0398589
Compound Name
2,7-difluoro-N-(4-(trifluoromethyl)oxazol-2-yl)-9H-xanthene-9-carboxamide
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Structure
Formula
C18H9F5N2O3
Molecular Weight
396.271
Canonical SMILES
Fc1ccc2Oc3ccc(F)cc3C(C(=O)Nc3nc(co3)C(F)(F)F)c2c1
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InChI
InChI=1S/C18H9F5N2O3/c19-8-1-3-12-10(5-8)15(11-6-9(20)2-4-13(11)28-12)16(26)25-17-24-14(7-27-17)18(21,22)23/h1-7,15H,(H,24,25,26)
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InChIKey
RTSSPLSVQMNXCH-UHFFFAOYSA-N
Physicochemical Property
logP
4.8479
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
64.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 9978023
SID: 14955910
ChEMBL ID
CHEMBL495150
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: PT02444, Metabotropic glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 44 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 90 nM
   TI
   LI
   LO
   TS