NAV

(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime

Identification

Generic Name
(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
DrugBank Accession Number
DB08011
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 346.285
Monoisotopic: 346.076513292
Chemical Formula
C17H12F2N2O4
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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
TargetActionsOrganism
UMitogen-activated protein kinase 10Not AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodioxanes
Sub Class
Benzo-1,3-dioxanes
Direct Parent
Benzo-1,3-dioxanes
Alternative Parents
Indoles and derivatives / Benzenoids / Aryl fluorides / Tertiary carboxylic acid amides / Ketoximes / Lactams / Oxacyclic compounds / Azacyclic compounds / Acetals / Organopnictogen compounds
show 4 more
Substituents
Acetal / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzo-1,3-dioxane / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DXIHOIDYHQSQKJ-HMMYKYKNSA-N
InChI
InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
IUPAC Name
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
SMILES
O\N=C1\C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=C1C=C(F)C=C2

References

General References
Not Available
PubChem Compound
46937116
PubChem Substance
99444482
ChemSpider
26327024
ZINC
ZINC000100036232
PDBe Ligand
J72
PDB Entries
3g90

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP2.49Chemaxon
pKa (Strongest Acidic)6.69Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.36 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity83.33 m3·mol-1Chemaxon
Polarizability31.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8696
Blood Brain Barrier+0.8313
Caco-2 permeable-0.5658
P-glycoprotein substrateNon-substrate0.5857
P-glycoprotein inhibitor INon-inhibitor0.668
P-glycoprotein inhibitor IIInhibitor0.5299
Renal organic cation transporterNon-inhibitor0.7076
CYP450 2C9 substrateNon-substrate0.8833
CYP450 2D6 substrateNon-substrate0.8034
CYP450 3A4 substrateSubstrate0.533
CYP450 1A2 substrateNon-inhibitor0.5387
CYP450 2C9 inhibitorNon-inhibitor0.6138
CYP450 2D6 inhibitorNon-inhibitor0.7768
CYP450 2C19 inhibitorInhibitor0.5132
CYP450 3A4 inhibitorInhibitor0.7514
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5844
Ames testAMES toxic0.6063
CarcinogenicityNon-carcinogens0.7236
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4984 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9005
hERG inhibition (predictor II)Non-inhibitor0.7185
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-2917000000-9b5bd1a6b8d39fd8d548
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0309000000-3cf24a46bca254551517
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-ca1208498548a9a80833
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-f08718eb2b894e2d4eb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-2309000000-e53c8ab2c652f8cfb255
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00pj-0905000000-3dcae0c8fc7aba6860b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0983000000-245ac1a6714829b26306
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]-182.87958
predicted
DeepCCS 1.0 (2019)
[M+H]+185.23758
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.26076
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Mitogen-activated protein kinase 10
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52