Details of the Drug

General Information of Drug (ID: DMQAEOL)

• Drug Name: Benzyl-methyl-[1-(1H-pyrrol-2-yl)-vinyl]-amine
• Synonyms: CHEMBL171809; Benzyl-methyl-[1-(1H-pyrrol-2-yl)-vinyl]-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); 212.29
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C14H16N2
  IUPAC Name: N-benzyl-N-methyl-1-(1H-pyrrol-2-yl)ethenamine
  Canonical SMILES: CN(CC1=CC=CC=C1)C(=C)C2=CC=CN2
  InChI: InChI=1S/C14H16N2/c1-12(14-9-6-10-15-14)16(2)11-13-7-4-3-5-8-13/h3-10,15H,1,11H2,2H3
  InChIKey: UBPBOEOYYZRWQS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44384137
  TTD ID: D0Y0JM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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

References

• [1] Simple, potent, and selective pyrrole inhibitors of monoamine oxidase types A and B. J Med Chem. 2003 Mar 13;46(6):917-20.