Details of the Drug

General Information of Drug (ID: DMI452E)

Drug Name

N-(3-(2-hydroxy-5-methoxyphenyl)propyl)acetamide

Synonyms

CHEMBL1092062; N-(3-(2-hydroxy-5-methoxyphenyl)propyl)acetamide

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)

223.27

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H17NO3
IUPAC Name: N-[3-(2-hydroxy-5-methoxyphenyl)propyl]acetamide
Canonical SMILES: CC(=O)NCCCC1=C(C=CC(=C1)OC)O
InChI: InChI=1S/C12H17NO3/c1-9(14)13-7-3-4-10-8-11(16-2)5-6-12(10)15/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
InChIKey: OMOWUWLCRNGXCM-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.