General Information of the Compound
Compound ID
CP0574022
Compound Name
US9315498, 95
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Structure
Formula
C19H18N2O3
Molecular Weight
322.364
Canonical SMILES
CC1(C)OC(=O)N(CC1O)c1ccc(cn1)C#Cc1ccccc1
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InChI
InChI=1S/C19H18N2O3/c1-19(2)16(22)13-21(18(23)24-19)17-11-10-15(12-20-17)9-8-14-6-4-3-5-7-14/h3-7,10-12,16,22H,13H2,1-2H3
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InChIKey
DCYFLSDRPJLIEY-UHFFFAOYSA-N
Physicochemical Property
logP
2.5775
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
62.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 53494576
SID: 126722314
ChEMBL ID
CHEMBL3955285
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 = 47 nM
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