NAV

Zibotentan

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

Identification

Generic Name
Zibotentan
DrugBank Accession Number
DB06629
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 424.44
Monoisotopic: 424.095374193
Chemical Formula
C19H16N6O4S
Synonyms
  • Zibotentan
External IDs
  • AZD-4054
  • ZD-4054
  • ZD4054
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Pharmacology

Indication

Investigated for use/treatment in prostate cancer.

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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
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
ChemSpider
8085875
ChEBI
94573
ChEMBL
CHEMBL1628688
ZINC
ZINC000001491485
Wikipedia
Zibotentan

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentProstate Cancer2
3RecruitingTreatmentChronic Kidney Disease With High Proteinuria1
3TerminatedTreatmentProstate Cancer1
2CompletedBasic ScienceIntermittent Claudication / Peripheral Arterial Disease (PAD)1
2CompletedTreatmentChronic Kidney Disease (CKD)1

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
PropertyValueSource
Water Solubility0.177 mg/mLALOGPS
logP2.33ALOGPS
logP1.01Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)5.46Chemaxon
pKa (Strongest Basic)0.92Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area132.99 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity118.89 m3·mol-1Chemaxon
Polarizability42.05 Å3Chemaxon
Number of Rings4Chemaxon
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-0000900000-4cc0d012f173cdf6cd23
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0057900000-66cb28265d8dae90e631
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-0297800000-52a9e2cb1393bed38f2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-1097000000-3d0abc02cfe36e97ffd9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pa-1394000000-3d0d97dacae85ea8be96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8796000000-c9565a8e469f1a64aeb9
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]-187.25206
predicted
DeepCCS 1.0 (2019)
[M+H]+189.64761
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.8968
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:41 / Updated at February 21, 2021 18:52