NAV

Pavinetant

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

Identification

Generic Name
Pavinetant
DrugBank Accession Number
DB11692
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 459.56
Monoisotopic: 459.161662851
Chemical Formula
C26H25N3O3S
Synonyms
  • Pavinetant
External IDs
  • AZ-12472520
  • AZ12472520
  • AZ4901
  • AZD 2624
  • AZD 4901
  • AZD-2624
  • AZD-4901
  • AZD2624
  • MLE-4901
  • MLE4901
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ANeuromedin-K receptor
antagonist
Humans
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
Chemical TaxonomyProvided by Classyfire
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
2-phenylpyridine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3U471ZVC5K
CAS number
941690-55-7
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

References

General References
Not Available
PubChem Compound
23649245
PubChem Substance
347828057
ChemSpider
28189763
BindingDB
50180193
ChEBI
140478
ChEMBL
CHEMBL3545233
Wikipedia
Pavinetant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedBasic SciencePolycystic Ovary Syndrome (PCOS), Female Endocrine Disorder1
2CompletedTreatmentMenopausal Flushing1
2CompletedTreatmentSchizophrenia1
2TerminatedTreatmentPolycystic Ovarian Syndrome (PCOS)1
1CompletedNot AvailableHealthy Volunteers (HV) / Safety1

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/MSsplash10-03di-0000900000-e89a9f9c25f800177db0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-0948400000-6b7b7ddc044bfeec5edf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0100900000-95576559d41704b5b951
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a7l-2328900000-2abec30bbdb3c19f4ad3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1391000000-1bc9410e2400f397abda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ou-9061100000-538c483d0008bbba0f47
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]-195.54994
predicted
DeepCCS 1.0 (2019)
[M+H]+197.94551
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.85803
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Neuromedin-K receptor
Kind
Protein
Organism
Humans
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. [Article]

Drug created at October 20, 2016 20:40 / Updated at February 21, 2021 18:53