General Information of the Compound
Compound ID
CP0442292
Compound Name
US9688669, Example 102
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Structure
Formula
C20H15FN2O3
Molecular Weight
350.349
Canonical SMILES
Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(=O)C1
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InChI
InChI=1S/C20H15FN2O3/c21-16-3-1-2-14(9-16)19-18(23-20(25)26-19)15-6-13(10-22-11-15)5-4-12-7-17(24)8-12/h1-3,6,9-12,18-19H,7-8H2,(H,23,25)/t18-,19-/m1/s1
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InChIKey
PGCQGWUZKPJYHQ-RTBURBONSA-N
Physicochemical Property
logP
3.0735
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
68.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 118008809
ChEMBL ID
CHEMBL3896864
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 3200 nM
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   TS