Deutivacaftor

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

Identification

Generic Name
Deutivacaftor
DrugBank Accession Number
DB15141
Background

Deutivacaftor is under investigation in clinical trial NCT03227471 (A Study of VX-445 in Healthy Subjects and Subjects With Cystic Fibrosis).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 401.554
Monoisotopic: 401.266483483
Chemical Formula
C24H28N2O3
Synonyms
  • D9-Ivacaftor
  • Deutivacaftor
External IDs
  • CTP-656
  • VX-561

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
SHA6U5FJZL
CAS number
1413431-07-8
InChI Key
PURKAOJPTOLRMP-ASMGOKTBSA-N
InChI
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
IUPAC Name
N-{2-tert-butyl-5-hydroxy-4-[2-(2H3)methyl(1,1,1,3,3,3-2H6)propan-2-yl]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
SMILES
[2H]C([2H])([2H])C(C1=CC(=C(NC(=O)C2=CNC3=C(C=CC=C3)C2=O)C=C1O)C(C)(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]

References

General References
Not Available
ChemSpider
64853784
ChEMBL
CHEMBL4297603

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentCystic Fibrosis (CF)2
3CompletedTreatmentCystic Fibrosis (CF)2
3Enrolling by InvitationTreatmentCystic Fibrosis (CF)1
2CompletedTreatmentCystic Fibrosis (CF)3
2TerminatedTreatmentCystic Fibrosis (CF)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 Solubility0.002 mg/mLALOGPS
logP5ALOGPS
logP5.76Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.66Chemaxon
pKa (Strongest Basic)-0.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity118.68 m3·mol-1Chemaxon
Polarizability44.68 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0006-1109000000-f99c2cb487f0b9571252
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0209000000-d5b297e278ce616f2374
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0419000000-ddf9e66262c17e2ba06a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0906000000-e98d832c4a923de911b2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066v-3419000000-19608cc34f4edfb00ad3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lg-2970000000-f4a99f5bf3db85f00d65
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 14:52 / Updated at June 03, 2023 01:11