Details of the Drug

General Information of Drug (ID: DMQDWMJ)

Drug Name

S-20928

Synonyms

152302-33-5; S-20928; N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide; N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide; Cyclobutanecarboxamide,N-[2-(1-naphthalenyl)ethyl]-; ACMC-20n6et; AC1L2SR8; S 20928; CHEMBL12296; ZINC5833; GTPL1360; SCHEMBL6254856; CTK4C7390; DTXSID00164994; MolPort-009-303-106; GLXSBZGTGMPDKH-UHFFFAOYSA-N; AKOS030612657; MCULE-2771118083; N-[2-(1-naphthyl)ethyl]cyclobutanecarboxamide; S20928; n-[2-naphth-1-yl-ethyl]-cyclobutyl carboxamide; L000529; N-[2-(naphthalen-1-yl)ethyl]cyclobutanecarboxamide

Indication

Disease Entry	ICD 11	Status	REF
Sleep-wake disorder	7A00-7B2Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

253.34

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H19NO
IUPAC Name: N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide
Canonical SMILES: C1CC(C1)C(=O)NCCC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)
InChIKey: GLXSBZGTGMPDKH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 127856
CAS Number: 152302-33-5
TTD ID: D05GOM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Sleep-wake disorder

ICD Disease Classification

7A00-7B2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1360).
2	Effects of two melatonin analogues, S-20098 and S-20928, on melatonin receptors in the pars tuberalis of the rat. J Pineal Res. 1998 Oct;25(3):172-6.