AR-AO-14418
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Identification
- Generic Name
- AR-AO-14418
- DrugBank Accession Number
- DB01950
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.313
Monoisotopic: 308.057925582 - Chemical Formula
- C12H12N4O4S
- Synonyms
- Not Available
- External IDs
- AR-0133418
- AR-014418
- AR-A014418
- AR-AO-14418
- SN 4521
- SN-4521
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as nitrothiazoles. These are compounds containing a thiazole ring which bears a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- Nitrothiazoles
- Alternative Parents
- Phenoxy compounds / Anisoles / Nitroaromatic compounds / Methoxybenzenes / 2,5-disubstituted thiazoles / Alkyl aryl ethers / Heteroaromatic compounds / Ureas / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds show 7 more
- Substituents
- 2,5-disubstituted 1,3-thiazole / Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / C-nitro compound / Carbonic acid derivative / Carbonyl group show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, ureas, 1,3-thiazole (CHEBI:46044)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 87KSH90Q6D
- CAS number
- 487021-52-3
- InChI Key
- YAEMHJKFIIIULI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
- SMILES
- COC1=CC=C(CNC(=O)NC2=NC=C(S2)[N+]([O-])=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448014
- PubChem Substance
- 46507570
- ChemSpider
- 394949
- BindingDB
- 50229962
- ChEMBL
- CHEMBL259850
- ZINC
- ZINC000003818778
- PDBe Ligand
- TMU
- PDB Entries
- 1q5k
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 0.0119 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.12 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 7.52 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.73 m3·mol-1 Chemaxon Polarizability 29.9 Å3 Chemaxon Number of Rings 2 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 + 0.9044 Blood Brain Barrier + 0.8391 Caco-2 permeable - 0.5981 P-glycoprotein substrate Non-substrate 0.6028 P-glycoprotein inhibitor I Non-inhibitor 0.8602 P-glycoprotein inhibitor II Non-inhibitor 0.966 Renal organic cation transporter Non-inhibitor 0.8572 CYP450 2C9 substrate Non-substrate 0.6924 CYP450 2D6 substrate Non-substrate 0.8136 CYP450 3A4 substrate Non-substrate 0.5606 CYP450 1A2 substrate Non-inhibitor 0.5426 CYP450 2C9 inhibitor Non-inhibitor 0.5983 CYP450 2D6 inhibitor Non-inhibitor 0.8733 CYP450 2C19 inhibitor Non-inhibitor 0.6141 CYP450 3A4 inhibitor Non-inhibitor 0.7924 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5635 Ames test AMES toxic 0.78 Carcinogenicity Non-carcinogens 0.8182 Biodegradation Not ready biodegradable 0.9642 Rat acute toxicity 2.3557 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7989 hERG inhibition (predictor II) Non-inhibitor 0.7734
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-1930000000-e553142c50a77eae2219 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]- 184.6450537 predictedDarkChem Lite v0.1.0 [M-H]- 166.70793 predictedDeepCCS 1.0 (2019) [M+H]+ 184.9885537 predictedDarkChem Lite v0.1.0 [M+H]+ 170.72758 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.5022537 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.54265 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52