Details of the Drug

General Information of Drug (ID: DMX5N3V)

Drug Name
1-(3-(pentafluorosulfanyl)phenyl)propan-2-amine
Synonyms CHEMBL239434
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) 261.26
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H12F5NS
IUPAC Name
1-[3-(pentafluoro-lambda6-sulfanyl)phenyl]propan-2-amine
Canonical SMILES
CC(CC1=CC(=CC=C1)S(F)(F)(F)(F)F)N
InChI
InChI=1S/C9H12F5NS/c1-7(15)5-8-3-2-4-9(6-8)16(10,11,12,13)14/h2-4,6-7H,5,15H2,1H3
InChIKey
YGBSUVPUXAMOTQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23643874
TTD ID
D0LG8A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Inhibitor [1]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Inhibitor [1]
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [1]
5-HT 6 receptor (HTR6) TTJS8PY 5HT6R_HUMAN Inhibitor [1]
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_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 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The synthesis and biological activity of pentafluorosulfanyl analogs of fluoxetine, fenfluramine, and norfenfluramine. Bioorg Med Chem. 2007 Nov 1;15(21):6659-66.