SB-705498

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

Identification

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Name
SB-705498
Accession Number
DB11883
Type
Small Molecule
Groups
Investigational
Description

SB-705498 has been investigated for the treatment of Rhinitis, Chronic Cough, and Non-allergic Rhinitis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
T74V9O0Y2W
CAS number
501951-42-4
Weight
Average: 429.241
Monoisotopic: 428.045959
Chemical Formula
C17H16BrF3N4O
InChI Key
JYILLRHXRVTRSH-GFCCVEGCSA-N
InChI
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
IUPAC Name
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
SMILES
FC(F)(F)C1=CC=C(N=C1)N1CC[C@H](C1)NC(=O)NC1=CC=CC=C1Br

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9910486
PubChem Substance
347828220
ChemSpider
8086137
BindingDB
20504
ChEMBL
CHEMBL207433

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers / Rhinitis2
2CompletedTreatmentAcute Migraine1
2CompletedTreatmentChronic Cough (CC) / Rhinitis1
2CompletedTreatmentNon-Allergic Rhinitis / Rhinitis2
2CompletedTreatmentRhinitis1
2TerminatedTreatmentFecal Urgency / Irritable Bowel Syndrome (IBS)1

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 Solubility0.0188 mg/mLALOGPS
logP3.66ALOGPS
logP3.98ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.26 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.33 m3·mol-1ChemAxon
Polarizability35.69 Å3ChemAxon
Number of Rings3ChemAxon
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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Dialkylarylamines / Bromobenzenes / Aminopyridines and derivatives / Imidolactams / Aryl bromides / Pyrrolidines / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organofluorides
show 5 more
Substituents
N-phenylurea / Dialkylarylamine / Aminopyridine / Bromobenzene / Halobenzene / Aryl bromide / Aryl halide / Pyridine / Imidolactam / Pyrrolidine
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:57 / Updated on June 04, 2019 07:28