Nesolicaftor

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

Identification

Generic Name
Nesolicaftor
DrugBank Accession Number
DB15239
Background

Nesolicaftor (PTI-428) is under investigation in clinical trial NCT03258424 (Study Assessing PTI-428 Safety, Tolerability, and Pharmacokinetics in Subjects With Cystic Fibrosis on KALYDECO® as Background Therapy).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 354.366
Monoisotopic: 354.132805076
Chemical Formula
C18H18N4O4
Synonyms
  • N-(trans-3-(5-((R)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenylisoxazole-5-carboxamide
  • Nesolicitor
External IDs
  • PTI-428

Pharmacology

Indication

Not Available

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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
T2U4ZA62U4
CAS number
1953130-87-4
InChI Key
XPEHHUISIBFLHX-RAIGVLPGSA-N
InChI
InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12-,13-/m1/s1
IUPAC Name
3-phenyl-N-[(1r,3r)-3-{5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl}cyclobutyl]-1,2-oxazole-5-carboxamide
SMILES
C[C@@H](O)C1=NN=C(O1)[C@H]1C[C@@H](C1)NC(=O)C1=CC(=NO1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
72380096
ChEMBL
CHEMBL4297479

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCystic Fibrosis (CF)1
1CompletedTreatmentCystic Fibrosis (CF)1
1CompletedTreatmentHealthy Volunteers (HV)1
1, 2CompletedTreatmentCystic Fibrosis (CF)2
1, 2CompletedTreatmentCystic Fibrosis - Complete / Healthy Volunteer - Complete1

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 Solubility0.103 mg/mLALOGPS
logP2.07ALOGPS
logP0.67Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.85Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area114.28 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity93.59 m3·mol-1Chemaxon
Polarizability37.33 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/MSsplash10-0a4i-0009000000-f0320f7263c030c6e8e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1119000000-8b3e0d7efba314ffdfcf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0029000000-d9e5f2929ffca0623876
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-1459000000-d1574d7f937550d1caee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-2976000000-67dcf0f67ae3fdc63010
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-3891000000-a578024dc1c33ad4cbb1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:03 / Updated at June 02, 2023 02:07