6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine
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Identification
- Generic Name
- 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine
- DrugBank Accession Number
- DB08352
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 353.413
Monoisotopic: 353.099811044 - Chemical Formula
- C19H16FN3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxazoles
- Direct Parent
- Phenyl-1,3-oxazoles
- Alternative Parents
- Benzothiazoles / Secondary alkylarylamines / Fluorobenzenes / 4,5-disubstituted oxazoles / Aryl fluorides / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,3-benzothiazole / 1,3-thiazol-2-amine / 4,5-disubstituted 1,3-oxazole / Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene show 16 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
- FQYJTHIYAQQJAB-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
- IUPAC Name
- 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine
- SMILES
- CC(C)NC1=NC2=C(S1)C=C(C=C2)C1=C(N=CO1)C1=CC=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24755476
- PubChem Substance
- 99444823
- ChemSpider
- 22377929
- BindingDB
- 50235899
- ChEMBL
- CHEMBL257341
- ZINC
- ZINC000016052868
- PDBe Ligand
- P41
- PDB Entries
- 3c5u
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 0.0164 mg/mL ALOGPS logP 5.13 ALOGPS logP 4.73 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 15.34 Chemaxon pKa (Strongest Basic) 2.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.95 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96.67 m3·mol-1 Chemaxon Polarizability 36.91 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 + 0.9392 Caco-2 permeable - 0.5118 P-glycoprotein substrate Non-substrate 0.7394 P-glycoprotein inhibitor I Inhibitor 0.6948 P-glycoprotein inhibitor II Inhibitor 0.7117 Renal organic cation transporter Non-inhibitor 0.9013 CYP450 2C9 substrate Non-substrate 0.7827 CYP450 2D6 substrate Non-substrate 0.8462 CYP450 3A4 substrate Substrate 0.5125 CYP450 1A2 substrate Inhibitor 0.9156 CYP450 2C9 inhibitor Inhibitor 0.6418 CYP450 2D6 inhibitor Non-inhibitor 0.9397 CYP450 2C19 inhibitor Inhibitor 0.8608 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9822 Ames test Non AMES toxic 0.597 Carcinogenicity Non-carcinogens 0.8191 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3786 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9738 hERG inhibition (predictor II) Non-inhibitor 0.5155
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-3981d67eed1cd88cc83e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-9b0c77fc96f5dd732737 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-0009000000-646dfef52a9b206118ac Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-1094000000-6a1a464417f7041427ba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-1092000000-7258c1e970e3241cb3a2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f92-0090000000-fa86f9ad9771b732aaa4 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]- 183.62254 predictedDeepCCS 1.0 (2019) [M+H]+ 186.01009 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.4163 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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 21:31 / Updated at June 12, 2020 16:52