Triazolopyridine
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Identification
- Generic Name
- Triazolopyridine
- DrugBank Accession Number
- DB04797
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 322.3363
Monoisotopic: 322.122989327 - Chemical Formula
- C18H15FN4O
- 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
- Triazolopyridines / Fluorobenzenes / 4,5-disubstituted oxazoles / Pyridines and derivatives / Aryl fluorides / Triazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2,4-triazole / 4,5-disubstituted 1,3-oxazole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound show 14 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
- OVCXRBARSPBVMC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
- IUPAC Name
- 4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole
- SMILES
- CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1
References
- Synthesis Reference
Nicole Bru-Magniez, Jean-Marie Teulon, Michele Launay, "Novel aminoalkylthio derivatives of triazolopyridine or triazoloquinoline, the processes for their preparation, and drugs, useful especially as analgesics, in which they are present." U.S. Patent US4886805, issued March, 1979.
US4886805- General References
- Not Available
- External Links
- PubChem Compound
- 5289514
- PubChem Substance
- 46506220
- ChemSpider
- 4451466
- BindingDB
- 15414
- ChEBI
- 46746
- ChEMBL
- CHEMBL194322
- ZINC
- ZINC000001491604
- PDBe Ligand
- TZY
- Wikipedia
- Triazolopyridine
- PDB Entries
- 1zzl
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 0.0705 mg/mL ALOGPS logP 3.77 ALOGPS logP 2.85 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 2.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 56.22 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 90.5 m3·mol-1 Chemaxon Polarizability 32.38 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 + 0.9617 Caco-2 permeable + 0.5352 P-glycoprotein substrate Non-substrate 0.6865 P-glycoprotein inhibitor I Inhibitor 0.5995 P-glycoprotein inhibitor II Inhibitor 0.6074 Renal organic cation transporter Non-inhibitor 0.8219 CYP450 2C9 substrate Non-substrate 0.8529 CYP450 2D6 substrate Non-substrate 0.801 CYP450 3A4 substrate Substrate 0.6349 CYP450 1A2 substrate Inhibitor 0.8292 CYP450 2C9 inhibitor Non-inhibitor 0.6732 CYP450 2D6 inhibitor Non-inhibitor 0.8454 CYP450 2C19 inhibitor Inhibitor 0.5842 CYP450 3A4 inhibitor Non-inhibitor 0.844 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6986 Ames test Non AMES toxic 0.6538 Carcinogenicity Non-carcinogens 0.7647 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3457 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9669 hERG inhibition (predictor II) Non-inhibitor 0.6351
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-2793000000-ec6f7850b6e910d08cab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-46790b45ae73a55328a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0029000000-f335b82d0e892ecb6856 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-a50e0b03cf4b774ce8ea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0091000000-64092132c38e0076193b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-0069000000-62cdfe3af1e43273ed85 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0h6u-2292000000-38caa7d9225be8a1c72d 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]- 182.22502 predictedDeepCCS 1.0 (2019) [M+H]+ 184.66449 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.96524 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 11, 2007 17:49 / Updated at June 12, 2020 16:52