General Information of the Compound
Compound ID
CP0442291
Compound Name
US9688669, Example 101
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Structure
Formula
C22H21FN2O4
Molecular Weight
396.418
Canonical SMILES
COC1(CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1)OC
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InChI
InChI=1S/C22H21FN2O4/c1-27-22(28-2)10-15(11-22)7-6-14-8-17(13-24-12-14)19-20(29-21(26)25-19)16-4-3-5-18(23)9-16/h3-5,8-9,12-13,15,19-20H,10-11H2,1-2H3,(H,25,26)/t19-,20-/m1/s1
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InChIKey
VCLAAAADDKVCFX-WOJBJXKFSA-N
Physicochemical Property
logP
3.4935
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
69.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 118008580
ChEMBL ID
CHEMBL3924901
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 > 1600 nM
   TI
   LI
   LO
   TS