Details of the Drug

General Information of Drug (ID: DM06NUM)

• Drug Name: (S)-2-amino-1-(4-methylthiophenyl)-propane
• Synonyms: CHEMBL439193; (S)-2-amino-1-(4-methylthiophenyl)-propane; ZINC6021007; BDBM50213675; (S)-alpha-Methyl-4-methylthiobenzeneethanamine; UNII-6JP2T8KXTR component OLEWMKVPSUCNLG-QMMMGPOBSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 181.3
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H15NS
  IUPAC Name: (2S)-1-(4-methylsulfanylphenyl)propan-2-amine
  Canonical SMILES: C[C@@H](CC1=CC=C(C=C1)SC)N
  InChI: InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m0/s1
  InChIKey: OLEWMKVPSUCNLG-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 44424446
  TTD ID: D0Q2QA

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]

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 A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

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.