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

Identification

Name
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
Accession Number
DB08015
Description
Not Available
Type
Small Molecule
Groups
Experimental
Purchasing individual compounds or compound libraries for your research?
Learn More
Structure
Thumb
Weight
Average: 404.3905
Monoisotopic: 404.117235247
Chemical Formula
C23H17FN2O4
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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
Learn about our commercial Adverse Effects data.
Learn More
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

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 / Benzene and substituted derivatives / 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 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SZYREAUDQRVVLV-DAFNUICNSA-N
InChI
InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
IUPAC Name
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenyl-2,3-dihydro-1H-indol-2-one
SMILES
O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
45270264
PubChem Substance
99444486
ChemSpider
24617117
ChEMBL
CHEMBL549385
ZINC
ZINC000039262491
PDBe Ligand
J88
PDB Entries
3g9n

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
Water Solubility0.0146 mg/mLALOGPS
logP3.09ALOGPS
logP4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.36 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity108.25 m3·mol-1ChemAxon
Polarizability40.98 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.958
Blood Brain Barrier+0.844
Caco-2 permeable-0.5579
P-glycoprotein substrateNon-substrate0.5995
P-glycoprotein inhibitor INon-inhibitor0.6533
P-glycoprotein inhibitor IIInhibitor0.6612
Renal organic cation transporterNon-inhibitor0.7426
CYP450 2C9 substrateNon-substrate0.8811
CYP450 2D6 substrateNon-substrate0.8019
CYP450 3A4 substrateSubstrate0.5481
CYP450 1A2 substrateNon-inhibitor0.5664
CYP450 2C9 inhibitorNon-inhibitor0.5379
CYP450 2D6 inhibitorNon-inhibitor0.7777
CYP450 2C19 inhibitorInhibitor0.5212
CYP450 3A4 inhibitorInhibitor0.6834
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6025
Ames testAMES toxic0.5842
CarcinogenicityNon-carcinogens0.6784
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4945 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9383
hERG inhibition (predictor II)Non-inhibitor0.6889
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 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

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 June 12, 2020 10:52

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