1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
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Identification
- Generic Name
- 1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
- DrugBank Accession Number
- DB04727
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 537.4651
Monoisotopic: 537.142402319 - Chemical Formula
- C27H19F4N5O3
- 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 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Furans
- Sub Class
- Diphenylfurans
- Direct Parent
- 2,3-diphenylfurans
- Alternative Parents
- Trifluoromethylbenzenes / N-phenylureas / Furo[2,3-d]pyrimidines / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / Fluorobenzenes / Primary aromatic amines show 12 more
- Substituents
- 2,3-diphenylfuran / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, ureas, furopyrimidine (CHEBI:43650)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FGZIONRFHVNRJB-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
- IUPAC Name
- 3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
- SMILES
- COC1=CC=C(C=C1)C1=C(C2=C(N)N=CN=C2O1)C1=CC=C(NC(=O)NC2=C(F)C=CC(=C2)C(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326956
- PubChem Substance
- 46508012
- ChemSpider
- 4484234
- BindingDB
- 5815
- ChEMBL
- CHEMBL194911
- ZINC
- ZINC000003988862
- PDBe Ligand
- LIF
- PDB Entries
- 1ywn
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 0.0136 mg/mL ALOGPS logP 5.04 ALOGPS logP 5.56 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) 3.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 115.3 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 139.33 m3·mol-1 Chemaxon Polarizability 48.89 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.27095 predictedDeepCCS 1.0 (2019) [M+H]+ 219.57341 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.47217 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
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52