5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
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Identification
- Generic Name
- 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
- DrugBank Accession Number
- DB07058
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.357
Monoisotopic: 324.068096338 - Chemical Formula
- C16H12N4O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen synthase kinase-3 beta Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Phenylbenzimidazoles
- Direct Parent
- Phenylbenzimidazoles
- Alternative Parents
- Phenylimidazoles / Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / N-substituted imidazoles / Heteroaromatic compounds / 1,3,4-oxadiazoles / Oxacyclic compounds show 5 more
- Substituents
- 1,3,4-oxadiazole / 1-phenylimidazole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Ether / Heteroaromatic compound show 17 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
- QBVJMUOTMRYUKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
- IUPAC Name
- 5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
- SMILES
- COC1=CC=C(C=C1)N1C=NC2=C1C=C(C=C2)C1=NNC(=S)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25181321
- PubChem Substance
- 99443529
- ChemSpider
- 25057931
- ZINC
- ZINC000053683805
- PDBe Ligand
- 3HT
- PDB Entries
- 3f88
Clinical Trials
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
Property Value Source Water Solubility 0.0196 mg/mL ALOGPS logP 3.51 ALOGPS logP 3.44 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 6.47 Chemaxon pKa (Strongest Basic) 4.57 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.24 m3·mol-1 Chemaxon Polarizability 33.96 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9652 Caco-2 permeable + 0.5164 P-glycoprotein substrate Non-substrate 0.8456 P-glycoprotein inhibitor I Inhibitor 0.5499 P-glycoprotein inhibitor II Inhibitor 0.5109 Renal organic cation transporter Non-inhibitor 0.8081 CYP450 2C9 substrate Non-substrate 0.7611 CYP450 2D6 substrate Non-substrate 0.7937 CYP450 3A4 substrate Substrate 0.569 CYP450 1A2 substrate Inhibitor 0.8853 CYP450 2C9 inhibitor Inhibitor 0.8415 CYP450 2D6 inhibitor Non-inhibitor 0.8172 CYP450 2C19 inhibitor Inhibitor 0.7838 CYP450 3A4 inhibitor Inhibitor 0.6444 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9542 Ames test AMES toxic 0.5239 Carcinogenicity Non-carcinogens 0.8137 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8827 hERG inhibition (predictor II) Non-inhibitor 0.5829
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-0390000000-3a3183922e844d0ce52d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-ed100bf3822b10dcdf73 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9004000000-f277488428b5389b0305 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0059000000-4d7b248f20b617c4cd03 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-0cb4c4f65b751ac8aa40 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fza-0090000000-6746ccf1d6822e4ce25c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-06fba9218e8655fee2cb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.56572 predictedDeepCCS 1.0 (2019) [M+H]+ 172.92372 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.73547 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen synthase kinase-3 beta
- 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
- 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 21:18 / Updated at June 12, 2020 16:52