Details of the Drug

General Information of Drug (ID: DMD91WS)

• Drug Name: RS 57639
• Synonyms: AJVNZBQUOHOEQO-UHFFFAOYSA-N; RS57639; RS-57639; [1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate; [3H]RS 57639; AC1NSKL9; GTPL236; GTPL239; PDSP1_001584; PDSP2_001568; [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl; RS57639

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 475
  Topological Polar Surface Area (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H31ClN2O5
  IUPAC Name: [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
  Canonical SMILES: COC1=CC(=C(C=C1C(=O)OCC2CCN(CC2)CCCC3=CC4=C(C=C3)OCCO4)Cl)N
  InChI: InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
  InChIKey: AJVNZBQUOHOEQO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5311417
  TTD ID: D0F3XQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 4 receptor (HTR4)	TT07C3Y	5HT4R_HUMAN	Agonist	[3]

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
5-HT 4 receptor (HTR4)	DTT	HTR4	6.16E-01	-0.03	-0.24

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 239).
• [2] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 236).
• [3] [3H]RS 57639, a high affinity, selective 5-HT4 receptor partial agonist, specifically labels guinea-pig striatal and rat cloned (5-HT4S and 5-HT4L) receptors. Neuropharmacology. 1997 Apr-May;36(4-5):671-9.
• [4] Metoclopramide stimulates catecholamine- and granin-derived peptide secretion from pheochromocytoma cells through activation of serotonin type 4 (5... Endocr Relat Cancer. 2009 Mar;16(1):281-90.
• [5] Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
• [6] Irritable bowel syndrome: new agents targeting serotonin receptor subtypes. Drugs. 2001;61(3):317-32.
• [7] 5-Hydroxytryptamine mediated contractions in isolated preparations of equine ileum and pelvic flexure: pharmacological characterization of a new 5-HT(4) agonist. J Vet Pharmacol Ther. 2002 Feb;25(1):49-58.
• [8] The in vitro pharmacological profile of TD-5108, a selective 5-HT(4) receptor agonist with high intrinsic activity. Naunyn Schmiedebergs Arch Pharmacol. 2008 Jul;378(1):125-37.
• [9] Pharmacology and metabolism of renzapride : a novel therapeutic agent for the potential treatment of irritable bowel syndrome. Drugs R D. 2008;9(1):37-63.
• [10] The effects of lintopride, a 5HT-4 antagonist, on oesophageal motility. Aliment Pharmacol Ther. 1995 Oct;9(5):563-9.
• [11] The Pharmacology of TD-8954, a Potent and Selective 5-HT(4) Receptor Agonist with Gastrointestinal Prokinetic Properties. Front Pharmacol. 2011 May 30;2:25.
• [12] A randomized trial of 5-hydroxytryptamine4-receptor agonist, YKP10811, on colonic transit and bowel function in functional constipation. Clin Gastroenterol Hepatol. 2015 Apr;13(4):701-8.e1.