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TD-2749

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Identification

Generic Name
TD-2749
DrugBank Accession Number
DB05905
Background

TD-2749 is selective 5-HT4 agonists discovered by Theravance through the application of multivalent drug design in a drug discovery program dedicated to finding new medicines for GI motility disorders such as chronic constipation, constipation-predominant irritable bowel syndrome (C-IBS), opioid-induced constipation, functional dyspepsia and diabetic gastroparesis.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 466.63
Monoisotopic: 466.305624488
Chemical Formula
C26H38N6O2
Synonyms
Not Available
External IDs
  • TD 2749
  • TD-2749
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Pharmacology

Indication

Investigated for use/treatment in constipation, gastrointestinal diseases and disorders (miscellaneous), gastroparesis, and irritable bowel syndrome (IBS).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
A5-hydroxytryptamine receptor 4
agonist
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
0ZN0AQ6SBV
CAS number
863248-59-3
InChI Key
ZQMXTDPQEHZTBG-KOUNCHBCSA-N
InChI
InChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20-,21+,22-
IUPAC Name
N-[(1R,3S,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(propan-2-yl)-1H-indazole-3-carboxamide
SMILES
CC(C)N1N=C(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCN2CCN(CC2)C(C)=O)C2=CC=CC=C12

References

General References
Not Available
PubChem Substance
347910306
ChemSpider
28515643
ChEMBL
CHEMBL2059590
ZINC
ZINC000101514829

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.456 mg/mLALOGPS
logP2.38ALOGPS
logP1.3Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)14.73Chemaxon
pKa (Strongest Basic)8.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area73.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity144.73 m3·mol-1Chemaxon
Polarizability53.82 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-270b72c5798487761d10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-cd9fbfc43d2ed80f3f91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0025900000-9e99c20393fe376e1af3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0004900000-d384ea68b52a4502c4e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0909-3916500000-293d5301722a61c89f0c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1209300000-1c49eb443e39d8e1427c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. 5-hydroxytryptamine receptor 4
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Agonist
General Function
G-protein coupled receptor for 5-hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone and a mitogen (PubMed:10821780, PubMed:16102731, PubMed:35714614, PubMed:9603189). Ligand binding causes a conformation change that triggers signaling via guanine nucleotide-binding proteins (G proteins) and modulates the activity of downstream effectors (PubMed:16102731, PubMed:35714614). HTR4 is coupled to G(s) G alpha proteins and mediates activation of adenylate cyclase activity (PubMed:16102731, PubMed:35714614)
Specific Function
G protein-coupled serotonin receptor activity
Gene Name
HTR4
Uniprot ID
Q13639
Uniprot Name
5-hydroxytryptamine receptor 4
Molecular Weight
43760.975 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at November 18, 2007 18:28 / Updated at August 26, 2024 19:22