SB-705498
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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
- Weight
- Average: 429.241
Monoisotopic: 428.045959 - Chemical Formula
- C17H16BrF3N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9910486
- PubChem Substance
- 347828220
- ChemSpider
- 8086137
- BindingDB
- 20504
- ChEMBL
- CHEMBL207433
- ZINC
- ZINC000013985502
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Acute Migraine 1 2 Completed Treatment Rhinitis 4 2 Terminated Treatment Irritable Bowel Syndrome (IBS) 1 1 Completed Treatment Rhinitis 2
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
Property Value Source Water Solubility 0.0188 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.98 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.38 Chemaxon pKa (Strongest Basic) 5.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.33 m3·mol-1 Chemaxon Polarizability 35.69 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0010900000-daa5c7d0528323788872 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1090100000-81c2e3bb51907f863b43 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003u-1190100000-6b2707fb538652c6d008 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-0490000000-5bca021f1d156911d539 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-005c-5190000000-6b550f1d5c29a6819a46 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9572100000-87a72669766f6e06083b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.19594 predictedDeepCCS 1.0 (2019) [M+H]+ 180.55392 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.35368 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:57 / Updated at June 12, 2020 16:53