Details of the Drug

General Information of Drug (ID: DM39W5K)

• Drug Name: (6-methylthio-2-naphthyl)isopropylamine
• Synonyms: CHEMBL455558; (6-methylthio-2-naphthyl)isopropylamine

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); 231.36
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H17NS
  IUPAC Name: 1-(6-methylsulfanylnaphthalen-2-yl)propan-2-amine
  Canonical SMILES: CC(CC1=CC2=C(C=C1)C=C(C=C2)SC)N
  InChI: InChI=1S/C14H17NS/c1-10(15)7-11-3-4-13-9-14(16-2)6-5-12(13)8-11/h3-6,8-10H,7,15H2,1-2H3
  InChIKey: YTLQCSVRMANEOQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44590781
  TTD ID: D0R4TI

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] Naphthylisopropylamine and N-benzylamphetamine derivatives as monoamine oxidase inhibitors. Bioorg Med Chem. 2009 Mar 15;17(6):2452-60.