General Information of the Compound
Compound ID
CP0563400
Compound Name
US9315498, 150
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Structure
Formula
C18H17N3O
Molecular Weight
291.354
Canonical SMILES
CC1(C)CN(C(=O)C1)c1ccc(nn1)C#Cc1ccccc1
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InChI
InChI=1S/C18H17N3O/c1-18(2)12-17(22)21(13-18)16-11-10-15(19-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
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InChIKey
LDPYGSGCEMTKOA-UHFFFAOYSA-N
Physicochemical Property
logP
2.6393
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
46.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 53493898
SID: 126721590
ChEMBL ID
CHEMBL3915679
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 = 21 nM
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