Zibotentan
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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
- Zibotentan
- DrugBank Accession Number
- DB06629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 424.44
Monoisotopic: 424.095374193 - Chemical Formula
- C19H16N6O4S
- Synonyms
- Zibotentan
- External IDs
- AZD-4054
- ZD-4054
- ZD4054
Pharmacology
- Indication
Investigated for use/treatment in prostate cancer.
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEndothelin-1 receptor antagonistHumans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Pyridinesulfonamides / Methoxypyrazines / Alkyl aryl ethers / Organosulfonamides / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Aminosulfonyl compounds / 1,3,4-oxadiazoles / Oxacyclic compounds show 5 more
- Substituents
- 1,3,4-oxadiazole / 2-phenylpyridine / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid / Ether / Heteroaromatic compound show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8054MM4902
- CAS number
- 186497-07-4
- InChI Key
- FJHHZXWJVIEFGJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
- IUPAC Name
- N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide
- SMILES
- COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1
References
- General References
- Not Available
- External Links
- ChemSpider
- 8085875
- ChEBI
- 94573
- ChEMBL
- CHEMBL1628688
- ZINC
- ZINC000001491485
- Wikipedia
- Zibotentan
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 dataNot Available Unknown Status Basic Science Metastatic Cancer / Prostate Cancer 1 somestatus stop reason just information to hide 3 Completed Treatment Prostate Cancer 2 somestatus stop reason just information to hide 3 Recruiting Treatment Chronic Kidney Disease With High Proteinuria 1 somestatus stop reason just information to hide 3 Terminated Treatment Prostate Cancer 1 somestatus stop reason just information to hide 2 Completed Basic Science Intermittent Claudication / Peripheral Arterial Disease (PAD) 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
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.177 mg/mL ALOGPS logP 2.33 ALOGPS logP 1.01 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 5.46 Chemaxon pKa (Strongest Basic) 0.92 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 132.99 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.89 m3·mol-1 Chemaxon Polarizability 42.05 Å3 Chemaxon Number of Rings 4 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-0000900000-4cc0d012f173cdf6cd23 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0057900000-66cb28265d8dae90e631 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004r-0297800000-52a9e2cb1393bed38f2e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-1097000000-3d0abc02cfe36e97ffd9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01pa-1394000000-3d0d97dacae85ea8be96 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8796000000-c9565a8e469f1a64aeb9 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]- 187.25206 predictedDeepCCS 1.0 (2019) [M+H]+ 189.64761 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.8968 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndothelin-1 receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Antagonist
- General Function
- Receptor for endothelin-1. Mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of binding affinities for ET-A is: ET1 > ET2 >> ET3
- Specific Function
- endothelin receptor activity
- Gene Name
- EDNRA
- Uniprot ID
- P25101
- Uniprot Name
- Endothelin-1 receptor
- Molecular Weight
- 48721.76 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 March 19, 2008 16:41 / Updated at August 27, 2024 19:14