Details of the Drug

General Information of Drug (ID: DMPL26K)

Drug Name

N-(2,3-Dihydro-1H-phenalen-2-yl)-acetamide

Synonyms

N-(2,3-dihydro-1H-phenalen-2-yl)acetamide; SCHEMBL8406961; CHEMBL320810; ZINC21623; NSODBKSYAOTJPJ-UHFFFAOYSA-N; N-[(2,3-Dihydro-1H-phenalen)-2-yl]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)

225.28

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H15NO
IUPAC Name: N-(2,3-dihydro-1H-phenalen-2-yl)acetamide
Canonical SMILES: CC(=O)NC1CC2=CC=CC3=C2C(=CC=C3)C1
InChI: InChI=1S/C15H15NO/c1-10(17)16-14-8-12-6-2-4-11-5-3-7-13(9-14)15(11)12/h2-7,14H,8-9H2,1H3,(H,16,17)
InChIKey: NSODBKSYAOTJPJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9859366
TTD ID: D07FDL

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Synthesis of 2-amido-2,3-dihydro-1H-phenalene derivatives as new conformationally restricted ligands for melatonin receptors. J Med Chem. 1996 Aug 2;39(16):3089-95.