Details of the Drug

General Information of Drug (ID: DMPDO43)

• Drug Name: (R,S)-N-(R-phenylethyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-(1-phenylethyl)-1H-pyrrole-2-carboxamide; pyrrole inhibitor 24; AC1MOG77; (R,S)-N-(R-phenylethyl)-1H-pyrrole-2-carboxamide; CHEMBL373648; SCHEMBL15771458; BDBM15599

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); 214.26
  Topological Polar Surface Area (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H14N2O
  IUPAC Name: N-(1-phenylethyl)-1H-pyrrole-2-carboxamide
  Canonical SMILES: CC(C1=CC=CC=C1)NC(=O)C2=CC=CN2
  InChI: InChI=1S/C13H14N2O/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12/h2-10,14H,1H3,(H,15,16)
  InChIKey: ZCDCLWRYDWKALM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3343155
  TTD ID: D04UYZ

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

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• [2] Efficacy of citalopram and moclobemide in patients with social phobia: some preliminary findings. Hum Psychopharmacol. 2002 Dec;17(8):401-5.
• [3] Tramadol and another atypical opioid meperidine have exaggerated serotonin syndrome behavioural effects, but decreased analgesic effects, in genetically deficient serotonin transporter (SERT) mice. Int J Neuropsychopharmacol. 2009 Mar 11:1-11.
• [4] Further investigation into the mechanism of tachykinin NK(2) receptor-triggered serotonin release from guinea-pig proximal colon. J Pharmacol Sci. 2009 May;110(1):122-6.
• [5] MAOIs in the contemporary treatment of depression. Neuropsychopharmacology. 1995 May;12(3):185-219.
• [6] Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation. Bioorg Med Chem Lett. 2004 Feb 23;14(4):999-1002.
• [7] Inhibition of rat brain monoamine oxidase activities by psoralen and isopsoralen: implications for the treatment of affective disorders. Pharmacol Toxicol. 2001 Feb;88(2):75-80.
• [8] Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
• [9] Ladostigil: a novel multimodal neuroprotective drug with cholinesterase and brain-selective monoamine oxidase inhibitory activities for Alzheimer's disease treatment. Curr Drug Targets. 2012 Apr;13(4):483-94.
• [10] Reversible inhibitors of monoamine oxidase-A (RIMAs): robust, reversible inhibition of human brain MAO-A by CX157. Neuropsychopharmacology. 2010 Feb;35(3):623-31.
• [11] Proposed structural basis of interaction of piperine and related compounds with monoamine oxidases. Bioorg Med Chem Lett. 2010 Jan 15;20(2):537-40.