Details of the Drug

General Information of Drug (ID: DMKH32S)

Drug Name
Beta-methylmelatonin
Synonyms beta-methylmelatonin; CHEMBL210147; SCHEMBL7055939
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) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H18N2O2
IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)propyl]acetamide
Canonical SMILES
CC(CNC(=O)C)C1=CNC2=C1C=C(C=C2)OC
InChI
InChI=1S/C14H18N2O2/c1-9(7-15-10(2)17)13-8-16-14-5-4-11(18-3)6-12(13)14/h4-6,8-9,16H,7H2,1-3H3,(H,15,17)
InChIKey
CKJPQNIMWAHOBV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11630146
ChEBI ID
CHEMBL210147
TTD ID
D05EDR
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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 Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-me... J Med Chem. 2006 Jun 15;49(12):3509-19.