N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
Star0
Identification
- Generic Name
- N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
- DrugBank Accession Number
- DB07334
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 435.496
Monoisotopic: 435.125276865 - Chemical Formula
- C23H21N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVascular endothelial growth factor receptor 2 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Phenyl-1,3-oxazoles / Benzenesulfonyl compounds / Methoxyanilines / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / 2,5-disubstituted oxazoles / Heteroaromatic compounds / Sulfones show 6 more
- Substituents
- 2,5-disubstituted 1,3-oxazole / 2-phenylpyridine / Alkyl aryl ether / Amine / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonyl group show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HTIZPBXCJPQDEM-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
- IUPAC Name
- N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
- SMILES
- CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369497
- PubChem Substance
- 99443805
- ChemSpider
- 3572040
- BindingDB
- 5875
- ChEMBL
- CHEMBL194176
- ZINC
- ZINC000008582015
- PDBe Ligand
- AAZ
- PDB Entries
- 1y6a
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 0.0269 mg/mL ALOGPS logP 3.89 ALOGPS logP 3.61 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.09 Chemaxon pKa (Strongest Basic) 4.38 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.32 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.48 m3·mol-1 Chemaxon Polarizability 45.21 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9799 Blood Brain Barrier + 0.6591 Caco-2 permeable - 0.5661 P-glycoprotein substrate Non-substrate 0.7993 P-glycoprotein inhibitor I Non-inhibitor 0.676 P-glycoprotein inhibitor II Non-inhibitor 0.8468 Renal organic cation transporter Non-inhibitor 0.8684 CYP450 2C9 substrate Non-substrate 0.6253 CYP450 2D6 substrate Non-substrate 0.7996 CYP450 3A4 substrate Substrate 0.5315 CYP450 1A2 substrate Non-inhibitor 0.5061 CYP450 2C9 inhibitor Inhibitor 0.8116 CYP450 2D6 inhibitor Non-inhibitor 0.7927 CYP450 2C19 inhibitor Inhibitor 0.7994 CYP450 3A4 inhibitor Inhibitor 0.7564 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9345 Ames test Non AMES toxic 0.6124 Carcinogenicity Non-carcinogens 0.5897 Biodegradation Not ready biodegradable 0.996 Rat acute toxicity 2.4731 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9247 hERG inhibition (predictor II) Non-inhibitor 0.7019
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-299e50aa75b9b14df0f9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-49d5295b13d6c9a018fa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-0012900000-2ddb525a0efda3ccde9b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1001900000-c280acfb39272cdff9cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05n3-1129200000-3a444235899418c65278 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dm-4192300000-18757e2d085224c0cba7 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]- 194.20744 predictedDeepCCS 1.0 (2019) [M+H]+ 196.60301 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.51553 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vascular endothelial growth factor-activated receptor activity
- Specific Function
- Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and ...
- Gene Name
- KDR
- Uniprot ID
- P35968
- Uniprot Name
- Vascular endothelial growth factor receptor 2
- Molecular Weight
- 151525.555 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 21:20 / Updated at June 12, 2020 16:52