Details of the Drug

General Information of Drug (ID: DMJKH28)

Drug Name

PD-144418

Synonyms

PD144418; PD 144418; ZINC5862; GTPL10731; BDBM50251208; AKOS024457192; NCGC00378668-01; HY-108512; CS-0029071; Q27456166

Indication

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

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

282.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H22N2O
IUPAC Name: 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
Canonical SMILES: CCCN1CCC=C(C1)C2=CC(=NO2)C3=CC=C(C=C3)C
InChI: InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The pharmacology of the novel and selective sigma ligand, PD 144418. Neuropharmacology. 1997 Jan;36(1):51-62.
2	A SARS-CoV-2 protein interaction map reveals targets for drug repurposing