Details of the Drug

General Information of Drug (ID: DMJCO7F)

• Drug Name: N-(2-Phenylethyl)-1H-indole-2-carboxamide
• Synonyms: N-(2-phenylethyl)-1H-indole-2-carboxamide; CHEMBL460610; MolPort-003-002-251; ZINC12653902; STK321421; BDBM50273527; AKOS003377424; MCULE-6495379337; NCGC00317146-01; 57980-68-4; AB01204586-02

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); 264.32
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C17H16N2O
  IUPAC Name: N-(2-phenylethyl)-1H-indole-2-carboxamide
  Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)C2=CC3=CC=CC=C3N2
  InChI: InChI=1S/C17H16N2O/c20-17(18-11-10-13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)19-16/h1-9,12,19H,10-11H2,(H,18,20)
  InChIKey: LANZFLJGXZCWQM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12627221
  TTD ID: D0YO7C

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 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

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.