NAV

Batabulin

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

Identification

Generic Name
Batabulin
DrugBank Accession Number
DB16103
Background

Batabulin is under investigation in clinical trial NCT00057382 (T138067 Versus Doxorubicin in Chemotherapy-naive, Unresectable, Hepatocellular Carcinoma Patients).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 371.25
Monoisotopic: 371.005083241
Chemical Formula
C13H7F6NO3S
Synonyms
  • Batabulin
External IDs
  • T-138067
  • T-67
  • T138067
  • T67
  • TL 057
  • TL-057
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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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
T4NP8G3K6Q
CAS number
195533-53-0
InChI Key
ROZCIVXTLACYNY-UHFFFAOYSA-N
InChI
InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3
IUPAC Name
2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzene-1-sulfonamide
SMILES
COC1=C(F)C=C(NS(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C=C1

References

General References
Not Available
ChemSpider
187513
ChEMBL
CHEMBL79280
PDBe Ligand
T13
PDB Entries
3hke

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3TerminatedTreatmentHepatocellular Carcinoma1

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 Solubility0.0341 mg/mLALOGPS
logP2.9ALOGPS
logP3.16Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)5.8Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity70.65 m3·mol-1Chemaxon
Polarizability27.05 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-00di-0009000000-0f26558ce4ee3b19d937
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0039000000-d955a65b0ff0760af304
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-af2359f08765f46ac2b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0039000000-0ab8dbb42b899e6facc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0091000000-928fbbc8ff26083f6a2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-f1c22c4c119c68ee3e42
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]-179.68715
predicted
DeepCCS 1.0 (2019)
[M+H]+182.04517
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.24176
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:05 / Updated at February 21, 2021 18:55