General Information of the Compound
Compound ID
CP0902707
Compound Name
3-fluoro-N-(3-fluoropyridin-2-yl)-5-(pyrimidin-5-yloxy)benzamide
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Structure
Formula
C16H10F2N4O2
Molecular Weight
328.278
Canonical SMILES
O=C(Nc1ncccc1F)c1cc(F)cc(Oc2cncnc2)c1
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InChI
InChI=1S/C16H10F2N4O2/c17-11-4-10(16(23)22-15-14(18)2-1-3-21-15)5-12(6-11)24-13-7-19-9-20-8-13/h1-9H,(H,21,22,23)
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InChIKey
OONRVIPTRXFDFB-UHFFFAOYSA-N
Physicochemical Property
logP
3.1944
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 69937211
ChEMBL ID
CHEMBL2440604
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 > 10000 nM
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