Details of the Drug

General Information of Drug (ID: DMKSM5A)

Drug Name

N-(3-(3-methoxyphenyl)propyl)propionamide

Synonyms

CHEMBL297947; N-(3-(3-methoxyphenyl)propyl)propionamide; N-[3-(3-Methoxyphenyl)propyl]propionamide; SCHEMBL8928118; BDBM50049554; ZINC13755749

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

221.29

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H19NO2
IUPAC Name: N-[3-(3-methoxyphenyl)propyl]propanamide
Canonical SMILES: CCC(=O)NCCCC1=CC(=CC=C1)OC
InChI: InChI=1S/C13H19NO2/c1-3-13(15)14-9-5-7-11-6-4-8-12(10-11)16-2/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,14,15)
InChIKey: VVTCACGOXCPEPB-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	Inhibitor	[1]
Melatonin receptor type 1B (MTNR1B)	TT32JK8	MTR1B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of substituted N-[3-(3-methoxyphenyl)propyl] amides as highly potent MT(2)-selective melatonin ligands. Bioorg Med Chem Lett. 2010 Apr 15;20(8):2582-5.