General Information of the Compound
Compound ID
CP0451987
Compound Name
US9688669, Example 117
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Structure
Formula
C20H14F4N2O2
Molecular Weight
390.336
Canonical SMILES
Fc1cc(F)cc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CC(F)(F)C1
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InChI
InChI=1S/C20H14F4N2O2/c21-15-4-13(5-16(22)6-15)18-17(26-19(27)28-18)14-3-11(9-25-10-14)1-2-12-7-20(23,24)8-12/h3-6,9-10,12,17-18H,7-8H2,(H,26,27)/t17-,18-/m1/s1
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InChIKey
QJSZOUUCMJZSLH-QZTJIDSGSA-N
Physicochemical Property
logP
4.2788
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
51.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 118019356
ChEMBL ID
CHEMBL3935440
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