2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Identification

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Name
2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
Accession Number
DB07014
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: 360.36
Monoisotopic: 360.058005809
Chemical Formula
C17H13FN2O4S
InChI Key
TUTZKAQTSPMEBI-UHFFFAOYSA-N
InChI
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
IUPAC Name
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
SMILES
COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen synthase kinase-3 betaNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
2079916
PubChem Substance
99443485
ChemSpider
1558672
BindingDB
31559
ChEMBL
CHEMBL456218
HET
34O
PDB Entries
3f7z

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 Solubility0.0952 mg/mLALOGPS
logP3.34ALOGPS
logP3.52ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.61 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.43 m3·mol-1ChemAxon
Polarizability36.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8898
Caco-2 permeable-0.5197
P-glycoprotein substrateNon-substrate0.7921
P-glycoprotein inhibitor INon-inhibitor0.7105
P-glycoprotein inhibitor IINon-inhibitor0.6573
Renal organic cation transporterNon-inhibitor0.8037
CYP450 2C9 substrateNon-substrate0.8704
CYP450 2D6 substrateNon-substrate0.7843
CYP450 3A4 substrateSubstrate0.5946
CYP450 1A2 substrateInhibitor0.8657
CYP450 2C9 inhibitorInhibitor0.8245
CYP450 2D6 inhibitorNon-inhibitor0.6851
CYP450 2C19 inhibitorInhibitor0.8659
CYP450 3A4 inhibitorInhibitor0.9558
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9833
Ames testNon AMES toxic0.5557
CarcinogenicityNon-carcinogens0.8299
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5197 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9928
hERG inhibition (predictor II)Non-inhibitor0.7997
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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodioxoles
Sub Class
Not Available
Direct Parent
Benzodioxoles
Alternative Parents
Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Alkylarylthioethers / Fluorobenzenes / Aryl fluorides / 1,3,4-oxadiazoles / Heteroaromatic compounds / Azacyclic compounds
show 7 more
Substituents
Benzodioxole / Phenol ether / Methoxybenzene / Anisole / Aryl thioether / Phenoxy compound / Fluorobenzene / Alkylarylthioether / Alkyl aryl ether / Halobenzene
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by pho...
Gene Name
GSK3B
Uniprot ID
P49841
Uniprot Name
Glycogen synthase kinase-3 beta
Molecular Weight
46743.865 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 15:18 / Updated on June 04, 2019 06:32