NAV

Bamocaftor

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

Identification

Generic Name
Bamocaftor
DrugBank Accession Number
DB15177
Background

Bamocaftor (VX-659) is under investigation in clinical trial NCT03224351 (A Study Evaluating the Safety and Efficacy of VX-659 Combination Therapy in Subjects With Cystic Fibrosis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 591.65
Monoisotopic: 591.212710193
Chemical Formula
C28H32F3N5O4S
Synonyms
  • 3-Pyridinecarboxamide, N-(phenylsulfonyl)-6-(3-(2-(1-(trifluoromethyl)cyclopropyl)ethoxy)-1H-pyrazol-1-yl)-2-((4S)-2,2,4-trimethyl-1-pyrrolidinyl)-
  • N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
External IDs
  • VX-659
  • VX659
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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
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bamocaftor potassiumNot AvailableNot AvailableNot applicable

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
8C7XEW3K7S
CAS number
2204245-48-5
InChI Key
IGEOJNMYRZUKIK-IBGZPJMESA-N
InChI
InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1
IUPAC Name
N-(benzenesulfonyl)-6-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILES
C[C@@H]1CN(C2=C(C=CC(=N2)N2C=CC(OCCC3(CC3)C(F)(F)F)=N2)C(=O)NS(=O)(=O)C2=CC=CC=C2)C(C)(C)C1

References

General References
Not Available
ChemSpider
75531285
ChEMBL
CHEMBL4297849

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentCystic Fibrosis (CF)2
3TerminatedTreatmentCystic Fibrosis (CF)2
2CompletedTreatmentCystic Fibrosis (CF)1
1CompletedTreatmentCystic 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 Solubility0.00193 mg/mLALOGPS
logP4.81ALOGPS
logP6.3Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.21Chemaxon
pKa (Strongest Basic)1.31Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area106.42 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity149.59 m3·mol-1Chemaxon
Polarizability60.42 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/MSsplash10-0006-0000090000-d4fb98af3cc2a3701993
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000090000-4da2854d5b67864221ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000190000-9bfb3f8d813b737f59fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0300490000-3d3d1cb2e020d33189e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0r73-0025960000-5084a99c4d92d8c3e4c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dm-9235750000-d2111f16b500e3f2b3d2
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:56 / Updated at September 28, 2023 05:47