Clazosentan

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

Identification

Name
Clazosentan
Accession Number
DB06677
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AXV-034343 / AXV-343434 / RO 61-1790 / RO-61-1790 / VML-588
Product Ingredients
IngredientUNIICASInChI Key
Clazosentan Sodium0L77PK62L1503271-02-1PZNSONUYVNYXJZ-UHFFFAOYSA-N
International/Other Brands
Pivlaz
Categories
UNII
3DRR0X4728
CAS number
180384-56-9
Weight
Average: 577.58
Monoisotopic: 577.149200671
Chemical Formula
C25H23N9O6S
InChI Key
LFWCJABOXHSRGC-UHFFFAOYSA-N
InChI
InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
IUPAC Name
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILES
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1

Pharmacology

Indication

Investigated for use/treatment in strokes.

Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEndothelin-1 receptorNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
4938283
BindingDB
50066370
ChEMBL
CHEMBL109648

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionAneurysmal Subarachnoid Hemorrhage / Vasospasm Following Subarachnoid Hemorrhage / Vasospasm, Intracranial1
2CompletedTreatmentAneurysmal Subarachnoid Hemorrhage1
3CompletedTreatmentAneurysmal Subarachnoid Hemorrhage1
3TerminatedTreatmentAneurysmal Subarachnoid Hemorrhage1

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 Solubility0.0428 mg/mLALOGPS
logP2.03ALOGPS
logP2.83ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)2.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area200.11 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity169.08 m3·mol-1ChemAxon
Polarizability56.12 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyridinylpyrimidines
Alternative Parents
Diarylethers / Pyridinesulfonamides / Anisoles / Methoxybenzenes / Phenoxy compounds / Methylpyridines / Alkyl aryl ethers / Imidolactams / Organosulfonamides / Aminosulfonyl compounds
show 7 more
Substituents
Pyridinylpyrimidine / Diaryl ether / Pyridine-2-sulfonamide / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Methylpyridine / Monocyclic benzene moiety
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphatidylinositol phospholipase c activity
Specific 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:...
Gene Name
EDNRA
Uniprot ID
P25101
Uniprot Name
Endothelin-1 receptor
Molecular Weight
48721.76 Da
References
  1. Motte S, McEntee K, Naeije R: Endothelin receptor antagonists. Pharmacol Ther. 2006 Jun;110(3):386-414. Epub 2005 Oct 10. [PubMed:16219361]

Drug created on March 19, 2008 10:47 / Updated on May 02, 2018 01:37