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

Identification

Name
Pavinetant
Accession Number
DB11692
Type
Small Molecule
Groups
Investigational
Description

Pavinetant has been used in trials studying the basic science and treatment of Safety and Schizophrenia.

Structure
Thumb
Synonyms
  • pavinetant
External IDs
AZ-12472520 / AZ12472520 / AZ4901 / AZD 2624 / AZD 4901 / AZD-2624 / AZD-4901 / AZD2624 / MLE-4901 / MLE4901
Categories
UNII
3U471ZVC5K
CAS number
941690-55-7
Weight
Average: 459.56
Monoisotopic: 459.161662851
Chemical Formula
C26H25N3O3S
InChI Key
QYTBBBAHNIWFOD-NRFANRHFSA-N
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
IUPAC Name
3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILES
CC[C@H](NC(=O)C1=C(NS(C)(=O)=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ANeuromedin-K receptor
antagonist
Human
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
PubChem Compound
23649245
PubChem Substance
347828057
ChemSpider
28189763
BindingDB
50180193
ChEBI
140478
ChEMBL
CHEMBL3545233
Wikipedia
Pavinetant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers / Safety1
1CompletedBasic ScienceHealthy Volunteers1
2CompletedTreatmentSchizophrenic Disorders1
2TerminatedTreatmentPolycystic Ovary Syndrome (PCOS)1

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
PropertyValueSource
Water Solubility0.000433 mg/mLALOGPS
logP4.52ALOGPS
logP4.28ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)5.36ChemAxon
pKa (Strongest Basic)0.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.16 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity128.96 m3·mol-1ChemAxon
Polarizability49.06 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Quinoline carboxamides / Phenylpyridines / Pyridinecarboxylic acids and derivatives / Phenylpropanes / Organosulfonamides / Organic sulfonamides / Vinylogous amides / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides
show 5 more
Substituents
Phenylquinoline / Quinoline-4-carboxamide / 2-phenylpyridine / Phenylpropane / Pyridine carboxylic acid or derivatives / Monocyclic benzene moiety / Pyridine / Benzenoid / Organic sulfonic acid amide / Organosulfonic acid amide
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Yes
Actions
Antagonist
General Function
Tachykinin receptor activity
Specific Function
This is a receptor for the tachykinin neuropeptide neuromedin-K (neurokinin B). It is associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order...
Gene Name
TACR3
Uniprot ID
P29371
Uniprot Name
Neuromedin-K receptor
Molecular Weight
52201.35 Da
References
  1. Litman RE, Smith MA, Desai DG, Simpson T, Sweitzer D, Kanes SJ: The selective neurokinin 3 antagonist AZD2624 does not improve symptoms or cognition in schizophrenia: a proof-of-principle study. J Clin Psychopharmacol. 2014 Apr;34(2):199-204. doi: 10.1097/JCP.0000000000000071. [PubMed:24525659]

Drug created on October 20, 2016 14:40 / Updated on November 02, 2018 07:14