Details of the Drug

General Information of Drug (ID: DMKA3V2)

Drug Name
2-N-Ethylamino-1-(4-methylthiophenyl)butane
Synonyms CHEMBL1077897; 2-N-Ethylamino-1-(4-methylthiophenyl)butane
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) 223.38
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H21NS
IUPAC Name
N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine
Canonical SMILES
CCC(CC1=CC=C(C=C1)SC)NCC
InChI
InChI=1S/C13H21NS/c1-4-12(14-5-2)10-11-6-8-13(15-3)9-7-11/h6-9,12,14H,4-5,10H2,1-3H3
InChIKey
DVPCSQHSLVMBEG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44613576
TTD ID
D07SZF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and serotonin transporter activity of sulphur-substituted alpha-alkyl phenethylamines as a new class of anticancer agents. Eur J Med Chem. 2009 Dec;44(12):4862-88.