Details of the Drug

General Information of Drug (ID: DM6Y2XK)

• Drug Name: 3-(1H-indol-3-yl)-N,N-dimethylpropan-1-amine
• Synonyms: NSC88622; 3-(1H-indol-3-yl)-N,N-dimethylpropan-1-amine; NSC-88622; 13117-35-6; CHEMBL360575; AC1Q3WPU; NCIStruc2_000554; NCIStruc1_000767; AC1L1D58; SCHEMBL3957606; N,N-DIMETHYLHOMOTRYPTAMINE; DTXSID00275574; ZINC393884; NCI88622; NCGC00013925; BDBM50162709; CCG-38332; AKOS024323101; MCULE-7123094039; NCGC00097034-01; NCGC00013925-02; NCI60_041964; [3-(1H-indol-3-yl)propyl]dimethylamine; [3-(1H-Indol-3-yl)-propyl]-dimethyl-amine

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); 202.3
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H18N2
  IUPAC Name: 3-(1H-indol-3-yl)-N,N-dimethylpropan-1-amine
  Canonical SMILES: CN(C)CCCC1=CNC2=CC=CC=C21
  InChI: InChI=1S/C13H18N2/c1-15(2)9-5-6-11-10-14-13-8-4-3-7-12(11)13/h3-4,7-8,10,14H,5-6,9H2,1-2H3
  InChIKey: QHNWPRMHGXRBAO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 52549
  CAS Number: 13117-35-6
  TTD ID: D00RTM

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 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

References

• [1] Conformationally restricted homotryptamines. Part 4: Heterocyclic and naphthyl analogs of a potent selective serotonin reuptake inhibitor. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5647-51.