General Information of Drug (ID: DMILWPS)

Drug Name
N-(3-(4-hydroxy-3-methoxyphenyl)propyl)acetamide
Synonyms CHEMBL1092047; N-(3-(4-hydroxy-3-methoxyphenyl)propyl)acetamide
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) 223.27
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H17NO3
IUPAC Name
N-[3-(4-hydroxy-3-methoxyphenyl)propyl]acetamide
Canonical SMILES
CC(=O)NCCCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C12H17NO3/c1-9(14)13-7-3-4-10-5-6-11(15)12(8-10)16-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
YOLSQHAXCLGSKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46884598
TTD ID
D07ZQU

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]
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 of substituted N-[3-(3-methoxyphenyl)propyl] amides as highly potent MT(2)-selective melatonin ligands. Bioorg Med Chem Lett. 2010 Apr 15;20(8):2582-5.