General Information of Drug (ID: DMAN7YJ)

Drug Name
(S)-2-amino-1-(4-propylthiophenyl)-propane
Synonyms CHEMBL229472; (S)-2-amino-1-(4-propylthiophenyl)-propane
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) 209.35
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H19NS
IUPAC Name
(2S)-1-(4-propylsulfanylphenyl)propan-2-amine
Canonical SMILES
CCCSC1=CC=C(C=C1)C[C@H](C)N
InChI
InChI=1S/C12H19NS/c1-3-8-14-12-6-4-11(5-7-12)9-10(2)13/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1
InChIKey
HIOIYGZUYPHUTC-JTQLQIEISA-N
Cross-matching ID
PubChem CID
44424448
TTD ID
D08SSS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Human and rat monoamine oxidase-A are differentially inhibited by (S)-4-alkylthioamphetamine derivatives: insights from molecular modeling studies. Bioorg Med Chem. 2007 Aug 1;15(15):5198-206.