NAV

SB-705498

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

Identification

Generic Name
SB-705498
DrugBank Accession Number
DB11883
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 429.241
Monoisotopic: 428.045959
Chemical Formula
C17H16BrF3N4O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Chemical TaxonomyProvided by Classyfire
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
Alkyl fluoride / Alkyl halide / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Bromobenzene / Carbonyl group
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T74V9O0Y2W
CAS number
501951-42-4
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

References

General References
Not Available
PubChem Compound
9910486
PubChem Substance
347828220
ChemSpider
8086137
BindingDB
20504
ChEMBL
CHEMBL207433
ZINC
ZINC000013985502

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Migraine1
2CompletedTreatmentRhinitis4
2TerminatedTreatmentIrritable Bowel Syndrome (IBS)1
1CompletedTreatmentRhinitis2

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/MSsplash10-004i-0010900000-daa5c7d0528323788872
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1090100000-81c2e3bb51907f863b43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-1190100000-6b2707fb538652c6d008
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0490000000-5bca021f1d156911d539
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005c-5190000000-6b550f1d5c29a6819a46
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9572100000-87a72669766f6e06083b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.19594
predicted
DeepCCS 1.0 (2019)
[M+H]+180.55392
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.35368
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:57 / Updated at June 12, 2020 16:53