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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates
Name
(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
Accession Number
DB08011
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 346.285
Monoisotopic: 346.076513292
Chemical Formula
C17H12F2N2O4
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=C3OCOCC3=CC(F)=C2)C2=CC=C(F)C=C12

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
46937116
PubChem Substance
99444482
ChemSpider
26327024
HET
J72
PDB Entries
3g90

Clinical Trials

Clinical Trials
Not Available

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
Water Solubility0.0446 mg/mLALOGPS
logP1.62ALOGPS
logP2.49ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.64ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzo-1,3-dioxane / Indole or derivatives / Aryl fluoride / Aryl halide / Benzenoid / Ketoxime / Tertiary carboxylic acid amide / Carboxamide group / Lactam / Acetal
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on December 02, 2019 07:59