Details of the Drug

General Information of Drug (ID: DMLZU09)

Drug Name

E-52862

Synonyms

S1RA; UNII-ZW18DSD1H4; ZW18DSD1H4; GTPL10431; MR309; BCP08990; AOB87704; sigma 1 receptor antagonist (S1RA); ZINC95000617; s6754; BDBM50396352; AKOS026750239; SB17181; MCULE-6623106441; CS-2187; compound 28 [PMID: 22784008]; NCGC00371119-04; DA-40938; HY-18099; FT-0700391; E52862; A12504; Q7388203

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus Disease 2019 (COVID-19)	1D6Y	Investigative	[1]
------------------------------------------------------------------------------------

Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

337.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H23N3O2
IUPAC Name: 4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine
Canonical SMILES: CC1=CC(=NN1C2=CC3=CC=CC=C3C=C2)OCCN4CCOCC4
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
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44247568
CAS Number: 878141-96-9
TTD ID: D0A0GU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUMAN opioid receptor sigma 1 (OPRS1)	TTTPE1L	SGMR1_HUMAN	Antagonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and Biological Evaluation of the 1-arylpyrazole Class of (1) Receptor Antagonists: Identification of 4-{2-[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862). J Med Chem. 2012 Oct 11;55(19):8211-24.
2	A SARS-CoV-2 protein interaction map reveals targets for drug repurposing