Deleobuvir

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

Identification

Generic Name
Deleobuvir
DrugBank Accession Number
DB14850
Background

Deleobuvir is under investigation in clinical trial NCT01983566 (Effect of Food and Increased Gastric pH Value on Bioavailability of a Single Dose of BI 207127 in Healthy Caucasian and Japanese Subjects).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 653.581
Monoisotopic: 652.179752
Chemical Formula
C34H33BrN6O3
Synonyms
  • Deleobuvir
External IDs
  • BI 207127

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
58BU988K90
CAS number
863884-77-9
InChI Key
BMAIGAHXAJEULY-UKTHLTGXSA-N
InChI
InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+
IUPAC Name
(2E)-3-(2-{1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-amido]cyclobutyl}-1-methyl-1H-1,3-benzodiazol-6-yl)prop-2-enoic acid
SMILES
CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC2=C(C=C1)C(C1CCCC1)=C(N2C)C1=NC=C(Br)C=N1

References

General References
Not Available
ChemSpider
29773345
ChEMBL
CHEMBL2403318
PharmGKB
PA166128130
Wikipedia
Deleobuvir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection2
3WithdrawnTreatmentChronic Hepatitis C Virus (HCV) Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection3
1CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection2
1CompletedTreatmentHealthy Volunteers (HV)3

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 Solubility0.00401 mg/mLALOGPS
logP5.85ALOGPS
logP5.64Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.67Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area114.93 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity183.78 m3·mol-1Chemaxon
Polarizability66.82 Å3Chemaxon
Number of Rings7Chemaxon
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/MSsplash10-0f79-0000009000-bf380bf3c79980eb66ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0000009000-2a478b39c66668f9a7bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9010017000-39d7c1eb4990fdeb7612
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0000119000-3eee4e8ade4d6794c08e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ug0-6294233000-3ec718762f528eeb13d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0429001000-3a0cb5f4827eb4f2163d
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:30 / Updated at February 21, 2021 18:54