Details of the Drug

General Information of Drug (ID: DM72BSO)

• Drug Name: N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
• Synonyms: Benzyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine; 73325-58-3; CHEMBL223300; [(1-methylpyrrol-2-yl)methyl]benzylamine; N-benzyl-1-(1-methyl-1H-pyrrol-2-yl)methanamine; pyrrole inhibitor 18; BAS 10796078; AC1M3ZOX; N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine; SCHEMBL11567290; CTK6I2711; BDBM15593; MolPort-000-863-754; ZINC2868930; SBB010992; STK511232; BBL030414; 8940AE; AKOS000285009; MCULE-8292930001; ST063683; benzyl[(1-methylpyrrol-2-yl)methyl]amine; TR-044376; KB-250848; benzyl (1-methyl-1h-pyrrol-2-ylmethyl)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); 200.28
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H16N2
  IUPAC Name: N-[(1-methylpyrrol-2-yl)methyl]-1-phenylmethanamine
  Canonical SMILES: CN1C=CC=C1CNCC2=CC=CC=C2
  InChI: InChI=1S/C13H16N2/c1-15-9-5-8-13(15)11-14-10-12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3
  InChIKey: RFBDIJWXYJNKSB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2222065
  TTD ID: D0C9RO

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] New pyrrole inhibitors of monoamine oxidase: synthesis, biological evaluation, and structural determinants of MAO-A and MAO-B selectivity. J Med Chem. 2007 Mar 8;50(5):922-31.