NAV

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

Identification

Generic Name
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
DrugBank Accession Number
DB08015
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 404.3905
Monoisotopic: 404.117235247
Chemical Formula
C23H17FN2O4
Synonyms
Not Available
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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
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
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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
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
Affected organisms
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)6.7Chemaxon
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/MSsplash10-0a4i-0021900000-b2d5f74b6fb9603e3ce0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1000900000-36dd467fb71c51df478e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4204900000-5886f9f9f5f28622188c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0006900000-4187b192675b55164610
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0209000000-fda35c4f359eba086731
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fni-1739000000-3b8d81b1e0de3e963571
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]-193.99728
predicted
DeepCCS 1.0 (2019)
[M+H]+196.35527
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.44843
predicted
DeepCCS 1.0 (2019)

Targets

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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