Details of the Drug

General Information of Drug (ID: DMH0LOT)

Drug Name

N-(3-(3-methoxyphenyl)-3-phenylallyl)acetamide

Synonyms

CHEMBL218708; N-(3-(3-methoxyphenyl)-3-phenylallyl)acetamide; BDBM50241105; AKOS030564511

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)

281.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H19NO2
IUPAC Name: N-[(E)-3-(3-methoxyphenyl)-3-phenylprop-2-enyl]acetamide
Canonical SMILES: CC(=O)NC/C=C(\\C1=CC=CC=C1)/C2=CC(=CC=C2)OC
InChI: InChI=1S/C18H19NO2/c1-14(20)19-12-11-18(15-7-4-3-5-8-15)16-9-6-10-17(13-16)21-2/h3-11,13H,12H2,1-2H3,(H,19,20)/b18-11+
InChIKey: SJNURYXTMIYOKB-WOJGMQOQSA-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	2-[(2,3-dihydro-1H-indol-1-yl)methyl]melatonin analogues: a novel class of MT2-selective melatonin receptor antagonists. J Med Chem. 2009 Feb 12;52(3):826-33.