Details of the Drug

General Information of Drug (ID: DMEMN0W)

Drug Name

4P-PDOT

Synonyms

N-(4-phenyltetralin-2-yl)propanamide; 4-phenyl-2-propionamidotetraline

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H21NO
IUPAC Name: N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
Canonical SMILES: CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3
InChI: InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)
InChIKey: RCYLUNPFECYGDW-UHFFFAOYSA-N

Cross-matching ID

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	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Melatonin receptor type 1A (MTNR1A)	OTYYV8JK	MTR1A_HUMAN	Protein Interaction/Cellular Processes	[3]
Melatonin receptor type 1B (MTNR1B)	OT6VFHX9	MTR1B_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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: 1358).
2	Selective MT2 melatonin receptor antagonists block melatonin-mediated phase advances of circadian rhythms. FASEB J. 1998 Sep;12(12):1211-20.
3	Toward the definition of stereochemical requirements for MT2-selective antagonists and partial agonists by studying 4-phenyl-2-propionamidotetralin derivatives. J Med Chem. 2011 Dec 22;54(24):8362-72. doi: 10.1021/jm200790v. Epub 2011 Nov 18.