N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
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Identification
- Generic Name
- N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
- DrugBank Accession Number
- DB07333
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 476.547
Monoisotopic: 476.151825966 - Chemical Formula
- C25H24N4O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / Benzenesulfonamides / Benzenesulfonyl compounds / Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / 2,5-disubstituted oxazoles / Alkyl aryl ethers / Organosulfonamides show 8 more
- Substituents
- 2,5-disubstituted 1,3-oxazole / 3-phenylpyridine / Alkyl aryl ether / Amine / Aminosulfonyl compound / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Azacycle / Azole show 26 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
- KRGKAARWVPUWSY-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
- IUPAC Name
- N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide
- SMILES
- COC1=CC=C(C=C1NC1=NC=C(O1)C1=CC(=CC=C1)C1=CN=CC=C1)S(=O)(=O)NCC1CC1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1y6b
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 0.0262 mg/mL ALOGPS logP 4.11 ALOGPS logP 3.49 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.45 Chemaxon pKa (Strongest Basic) 4.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.35 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 128.18 m3·mol-1 Chemaxon Polarizability 49.71 Å3 Chemaxon Number of Rings 5 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 + 0.9866 Blood Brain Barrier + 0.633 Caco-2 permeable - 0.6483 P-glycoprotein substrate Non-substrate 0.627 P-glycoprotein inhibitor I Non-inhibitor 0.6969 P-glycoprotein inhibitor II Non-inhibitor 0.696 Renal organic cation transporter Non-inhibitor 0.8255 CYP450 2C9 substrate Substrate 0.5474 CYP450 2D6 substrate Non-substrate 0.8024 CYP450 3A4 substrate Non-substrate 0.5068 CYP450 1A2 substrate Non-inhibitor 0.5701 CYP450 2C9 inhibitor Inhibitor 0.6375 CYP450 2D6 inhibitor Non-inhibitor 0.7481 CYP450 2C19 inhibitor Inhibitor 0.6542 CYP450 3A4 inhibitor Inhibitor 0.8201 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9306 Ames test Non AMES toxic 0.6211 Carcinogenicity Non-carcinogens 0.7658 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2823 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8077 hERG inhibition (predictor II) Inhibitor 0.5348
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0000900000-b07575acf6da10c1a8a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-c0db43e2f979239be36f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-1005900000-485c943e26672d8d8e96 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0000900000-7c14ff13b45d31ab7580 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zg3-9348600000-38b50d2fd826a8af3331 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a7i-0295800000-0989349ec46b225df560 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]- 211.64668 predictedDeepCCS 1.0 (2019) [M+H]+ 214.04224 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.95477 predictedDeepCCS 1.0 (2019)
Targets
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- 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