Details of the Drug

General Information of Drug (ID: DMU89FH)

Drug Name

N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-acetamide

Synonyms

CHEMBL125665; N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-acetamide; SCHEMBL6789609

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)

246.3

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H18N2O2
IUPAC Name: N-[3-(2-ethyl-1,3-benzoxazol-7-yl)propyl]acetamide
Canonical SMILES: CCC1=NC2=CC=CC(=C2O1)CCCNC(=O)C
InChI: InChI=1S/C14H18N2O2/c1-3-13-16-12-8-4-6-11(14(12)18-13)7-5-9-15-10(2)17/h4,6,8H,3,5,7,9H2,1-2H3,(H,15,17)
InChIKey: UGHYQTDENFVMRW-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 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 and structure-activity relationship of novel benzoxazole derivatives as melatonin receptor agonists. Bioorg Med Chem Lett. 2004 Jul 16;14(14):3799-802.