Danirixin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Danirixin
- DrugBank Accession Number
- DB11922
- Background
Danirixin has been used in trials studying the treatment and basic science of Virus Diseases, Nutritional Status, Pulmonary Disease, Chronic Obstructive, and Infections, Respiratory Syncytial Virus.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 441.9
Monoisotopic: 441.0925332 - Chemical Formula
- C19H21ClFN3O4S
- Synonyms
- Danirixin
- External IDs
- GSK-1325756B
- GSK1325756
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AC-X-C chemokine receptor type 2 modulatorHumans - 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
- Benzenesulfonyl compounds / M-chlorophenols / Toluenes / 1-hydroxy-4-unsubstituted benzenoids / Fluorobenzenes / Chlorobenzenes / Piperidines / Aryl chlorides / Aryl fluorides / Sulfones show 8 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 3-chlorophenol / 3-halophenol / Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonyl group show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R318PGH5VP
- CAS number
- 954126-98-8
- InChI Key
- NGYNBSHYFOFVLS-LBPRGKRZSA-N
- InChI
- InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
- IUPAC Name
- 1-{4-chloro-2-hydroxy-3-[(3S)-piperidine-3-sulfonyl]phenyl}-3-(3-fluoro-2-methylphenyl)urea
- SMILES
- CC1=C(NC(=O)NC2=CC=C(Cl)C(=C2O)S(=O)(=O)[C@H]2CCCNC2)C=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24780598
- PubChem Substance
- 347828253
- ChemSpider
- 30790742
- ChEMBL
- CHEMBL3039531
- ZINC
- ZINC000095627831
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Chronic Obstructive Pulmonary Disease (COPD) 2 somestatus stop reason just information to hide 2 Completed Treatment Viral Disease 1 somestatus stop reason just information to hide 2 Terminated Treatment Chronic Obstructive Pulmonary Disease (COPD) 2 somestatus stop reason just information to hide 2 Terminated Treatment Viral Disease 1 somestatus stop reason just information to hide 1 Completed Basic Science Chronic Obstructive Pulmonary Disease (COPD) 1 somestatus stop reason just information to hide
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 0.0662 mg/mL ALOGPS logP 2.41 ALOGPS logP 3.01 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 5.34 Chemaxon pKa (Strongest Basic) 8.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 111.66 m3·mol-1 Chemaxon Polarizability 41.94 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 splash10-00kf-0004900000-ab9c3da0457789d81ddf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-1221900000-c60664785cb7dc11169a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0923800000-47a44fd530136b78457e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000m-6692000000-68a93ff75639921b3daa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2900200000-0037314ec20a47d1c8c2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9200000000-6d34e959e5a632198c5d 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]- 187.6869 predictedDeepCCS 1.0 (2019) [M+H]+ 190.08247 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.39058 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsC-X-C chemokine receptor type 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Receptor for interleukin-8 which is a powerful neutrophil chemotactic factor (PubMed:1891716). Binding of IL-8 to the receptor causes activation of neutrophils. This response is mediated via a G-protein that activates a phosphatidylinositol-calcium second messenger system (PubMed:8662698). Binds to IL-8 with high affinity. Also binds with high affinity to CXCL3, GRO/MGSA and NAP-2
- Specific Function
- C-C chemokine binding
- Gene Name
- CXCR2
- Uniprot ID
- P25025
- Uniprot Name
- C-X-C chemokine receptor type 2
- Molecular Weight
- 40758.735 Da
References
- 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 October 20, 2016 21:00 / Updated at August 27, 2024 19:15