Details of the Drug

General Information of Drug (ID: DMEMYS1)

Drug Name

N-(3-Benzooxazol-7-yl-propyl)-propionamide

Synonyms

CHEMBL124476; N-(3-Benzooxazol-7-yl-propyl)-propionamide; SCHEMBL6780633

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)

232.28

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H16N2O2
IUPAC Name: N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide
Canonical SMILES: CCC(=O)NCCCC1=C2C(=CC=C1)N=CO2
InChI: InChI=1S/C13H16N2O2/c1-2-12(16)14-8-4-6-10-5-3-7-11-13(10)17-9-15-11/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16)
InChIKey: KCCKMLVZBSMOBW-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.