Details of the Drug

General Information of Drug (ID: DM5C7I8)

Drug Name

1-(3,4-dihydronaphthalen-1-yl)ethanone

Synonyms

CHEMBL378621; 1-(3,4-dihydro-naphthalen-1-yl)-ethanone; 67106-36-9; 1-(3,4-dihydronaphthalen-1-yl)ethanone; SCHEMBL6337844; 1-acetyl-3,4-dihydronaphthalene; CTK1J3902; DTXSID40447596; BDBM50189272; AKOS030597011; 1-(3,4-dihydro-1-naphthalenyl)ethanone; Ethanone, 1-(3,4-dihydro-1-naphthalenyl)-

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)

172.22

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H12O
IUPAC Name: 1-(3,4-dihydronaphthalen-1-yl)ethanone
Canonical SMILES: CC(=O)C1=CCCC2=CC=CC=C21
InChI: InChI=1S/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7-8H,4,6H2,1H3
InChIKey: OUZPHFHCYBXKAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10899142
TTD ID: D0J3HR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and biochemical evaluation of novel cruzain inhibitors with potential application in the treatment of Chagas' disease. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4405-9.