Details of the Drug

General Information of Drug (ID: DM093GO)

• Drug Name: N-((1H-indol-2-yl)methyl)(phenyl)methanamine
• Synonyms: CHEMBL45511; N-((1H-indol-2-yl)methyl)(phenyl)methanamine; Oprea1_729586; SCHEMBL4104078; MolPort-003-806-990; ZINC13807947; BDBM50087789; AKOS006041743; 2-[(phenylmethylamino)-methyl]-indole; Benzyl-(1H-indol-2-ylmethyl)-amine (FA4)

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); 236.31
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C16H16N2
  IUPAC Name: N-(1H-indol-2-ylmethyl)-1-phenylmethanamine
  Canonical SMILES: C1=CC=C(C=C1)CNCC2=CC3=CC=CC=C3N2
  InChI: InChI=1S/C16H16N2/c1-2-6-13(7-3-1)11-17-12-15-10-14-8-4-5-9-16(14)18-15/h1-10,17-18H,11-12H2
  InChIKey: CCDCVAKHGAIARI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13680885
  TTD ID: D08QZP

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] Synthesis, structure-activity relationships and molecular modeling studies of new indole inhibitors of monoamine oxidases A and B. Bioorg Med Chem. 2008 Nov 15;16(22):9729-40.