Details of the Drug

General Information of Drug (ID: DMKFUO0)

Drug Name
6-Fluoromelatonin
Synonyms
6-Fluoromelatonin; 62106-00-7; CHEMBL333886; N-(2-(6-Fluoro-5-methoxy-1H-indol-3-yl)ethyl)acetamide; N-[2-(6-fluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide; ACETAMIDE, N-(2-(6-FLUORO-5-METHOXY-1H-INDOL-3-YL)ETHYL)-; AC1L2ASC; SCHEMBL1772618; SCHEMBL1772619; DTXSID10211165; BTTITVUHHXXLFM-UHFFFAOYSA-N; ZINC2032560; BDBM50330858; LS-9627; N-[2-(5-methoxy-6-fluoroindol-3-yl)ethyl]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) 250.27
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H15FN2O2
IUPAC Name
N-[2-(6-fluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Canonical SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)F
InChI
InChI=1S/C13H15FN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)
InChIKey
BTTITVUHHXXLFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
43922
CAS Number
62106-00-7
TTD ID
D0Z7GS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2B receptor (HTR2B) DTT HTR2B 2.08E-01 -0.05 -0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify no... J Med Chem. 2010 Nov 11;53(21):7573-86.