General Information of the Compound
Compound ID
CP0413554
Compound Name
US9315498, 31
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Structure
Formula
C16H16N4O2
Molecular Weight
296.33
Canonical SMILES
Cn1cc(cn1)C#Cc1ccc(nc1)N1CC(C)(C)OC1=O
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InChI
InChI=1S/C16H16N4O2/c1-16(2)11-20(15(21)22-16)14-7-6-12(8-17-14)4-5-13-9-18-19(3)10-13/h6-10H,11H2,1-3H3
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InChIKey
ZYIPQBOVIIOMAE-UHFFFAOYSA-N
Physicochemical Property
logP
1.9501
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
60.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 58464040
ChEMBL ID
CHEMBL3920377
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 = 26 nM
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