Details of the Drug

General Information of Drug (ID: DM740LV)

Drug Name
YKP-GI
Synonyms SKL-IBS; YKP-10811; 5-HT 4 receptor partial agonist (irritable bowel syndrome/constipation), SK Life science
Indication
Disease Entry ICD 11 Status REF
Constipation DD91.1 Phase 2 [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 493
Topological Polar Surface Area (xlogp) 3.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H30ClFN4O4
IUPAC Name
[(1S)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] carbamate
Canonical SMILES
COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CC[C@@H](C3=CC=C(C=C3)F)OC(=O)N)Cl)N
InChI
InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1
InChIKey
KGMMSPVVHZGPHL-NRFANRHFSA-N
Cross-matching ID
PubChem CID
45275554
CAS Number
1221416-43-8
DrugBank ID
DB12798
TTD ID
D02ORS

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Constipation
ICD Disease Classification DD91.1
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 8427).
2 ClinicalTrials.gov (NCT01989234) A Multicenter, Double-Blind, Randomized, Placebo-Controlled, 12-Week, Dose-Range-Finding Trial of YKP10811 Capsules Administered Once Daily to Subjects With Chronic Idiopathic Constipation. U.S. National Institutes of Health.
3 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.
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.