General Information of the Compound
Compound ID
CP0141502
Compound Name
4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine
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Synonyms
A12504
AKOS026750239
AOB87704
BCP08990
BDBM50396352
CS-2187
DA-40938
E-52862
E52862
FT-0700391
GTPL10431
HY-18099
MCULE-6623106441
MR309
NCGC00371119-04
Q7388203
S1RA
SB17181
UNII-ZW18DSD1H4
ZINC95000617
ZW18DSD1H4
compound 28 [PMID: 22784008]
s6754
sigma 1 receptor antagonist (S1RA)
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Structure
Formula
C20H23N3O2
Molecular Weight
337.423
Canonical SMILES
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
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InChI
InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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InChIKey
DGPGXHRHNRYVDH-UHFFFAOYSA-N
Physicochemical Property
logP
3.04492
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
39.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 44247568
SID: 85743579
ChEMBL ID
CHEMBL2170062
DrugBank ID
DB16881
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: PT01515, Mu-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 17 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 17 nM
Clinical Information about the Compound
Drug 1 ( E-52862 )
Drug Name E-52862
Indication
Coronavirus Disease 2019 (COVID-19)
Investigative
Target(s)
HUMAN opioid receptor sigma 1 (OPRS1)
 Target Info 
Antagonist