Details of the Drug

General Information of Drug (ID: DMKMESD)

Drug Name

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

Synonyms

CHEMBL124914; N-(3-Benzooxazol-7-yl-propyl)-butyramide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

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)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H18N2O2
IUPAC Name: N-[3-(1,3-benzoxazol-7-yl)propyl]butanamide
Canonical SMILES: CCCC(=O)NCCCC1=C2C(=CC=C1)N=CO2
InChI: InChI=1S/C14H18N2O2/c1-2-5-13(17)15-9-4-7-11-6-3-8-12-14(11)18-10-16-12/h3,6,8,10H,2,4-5,7,9H2,1H3,(H,15,17)
InChIKey: ADFZAUSXPZLXMN-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]

------------------------------------------------------------------------------------

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.