Ritobegron

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Ritobegron
Accession Number
DB12080
Type
Small Molecule
Groups
Investigational
Description

Ritobegron is under investigation in clinical trial NCT02256735 (Study to Investigate the Effect of KUC 7483 CL on the QT/QTc Interval of the ECG in Comparison to Placebo and Moxifloxacin in Healthy Male and Female Volunteers).

Structure
Thumb
Synonyms
Not Available
External IDs
KUC-7483
Categories
UNII
LD86RKR53M
CAS number
255734-04-4
Weight
Average: 373.449
Monoisotopic: 373.188922973
Chemical Formula
C21H27NO5
InChI Key
VMMYRRFPMAGXNP-BTYIYWSLSA-N
InChI
InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1
IUPAC Name
2-[4-(2-{[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)-2,5-dimethylphenoxy]acetic acid
SMILES
C[C@H](NCCC1=C(C)C=C(OCC(O)=O)C(C)=C1)[C@H](O)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylamphetamineThe risk or severity of serotonin syndrome can be increased when 2,5-Dimethoxy-4-ethylamphetamine is combined with Ritobegron.
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of serotonin syndrome can be increased when Ritobegron is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3-isobutyl-1-methyl-7H-xanthineThe risk or severity of adverse effects can be increased when Ritobegron is combined with 3-isobutyl-1-methyl-7H-xanthine.
3,4-MethylenedioxyamphetamineThe risk or severity of serotonin syndrome can be increased when 3,4-Methylenedioxyamphetamine is combined with Ritobegron.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of serotonin syndrome can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with Ritobegron.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of serotonin syndrome can be increased when Ritobegron is combined with 5-methoxy-N,N-dimethyltryptamine.
6-O-benzylguanineThe risk or severity of adverse effects can be increased when Ritobegron is combined with 6-O-benzylguanine.
7-DeazaguanineThe risk or severity of adverse effects can be increased when Ritobegron is combined with 7-Deazaguanine.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineThe risk or severity of serotonin syndrome can be increased when 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline is combined with Ritobegron.
7,9-DimethylguanineThe risk or severity of adverse effects can be increased when Ritobegron is combined with 7,9-Dimethylguanine.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9820882
PubChem Substance
347828386
ChemSpider
7996631
ChEMBL
CHEMBL2107773

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentUrinary Bladder, Overactive1
3CompletedTreatmentUrinary Bladder, Overactive1
3WithdrawnTreatmentUrinary Bladder, Overactive1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0103 mg/mLALOGPS
logP1.79ALOGPS
logP0.9ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.02 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity103.67 m3·mol-1ChemAxon
Polarizability41.25 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Phenethylamines / Phenylpropanes / p-Xylenes / Phenoxy compounds / Phenol ethers / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Aralkylamines / 1,2-aminoalcohols / Amino acids
show 8 more
Substituents
Phenoxyacetate / Phenethylamine / Phenylpropane / Phenoxy compound / Phenol ether / P-xylene / Xylene / Alkyl aryl ether / 1-hydroxy-2-unsubstituted benzenoid / Phenol
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:19 / Updated on November 02, 2018 07:19