N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
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Identification
- Generic Name
- N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
- DrugBank Accession Number
- DB08221
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 449.4278
Monoisotopic: 449.146344838 - Chemical Formula
- C24H18F3N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAngiopoietin-1 receptor 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Pyridinylpyrimidines / Trifluoromethylbenzenes / Benzamides / Diaminotoluenes / Aniline and substituted anilines / Benzoyl derivatives / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides show 9 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyridine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzanilide show 24 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
- NESXBRNDMQUVNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
- IUPAC Name
- N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
- SMILES
- CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16040281
- PubChem Substance
- 99444692
- ChemSpider
- 13168828
- BindingDB
- 50207861
- ChEMBL
- CHEMBL245549
- ZINC
- ZINC000008582034
- PDBe Ligand
- MUH
- PDB Entries
- 2osc
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 0.00188 mg/mL ALOGPS logP 4.19 ALOGPS logP 5.38 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 15.06 Chemaxon pKa (Strongest Basic) 4.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.8 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 120.68 m3·mol-1 Chemaxon Polarizability 43.96 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9964 Blood Brain Barrier + 0.9792 Caco-2 permeable - 0.5925 P-glycoprotein substrate Non-substrate 0.7354 P-glycoprotein inhibitor I Non-inhibitor 0.5743 P-glycoprotein inhibitor II Non-inhibitor 0.7098 Renal organic cation transporter Non-inhibitor 0.919 CYP450 2C9 substrate Non-substrate 0.742 CYP450 2D6 substrate Non-substrate 0.8929 CYP450 3A4 substrate Non-substrate 0.5805 CYP450 1A2 substrate Inhibitor 0.8613 CYP450 2C9 inhibitor Inhibitor 0.5696 CYP450 2D6 inhibitor Non-inhibitor 0.9095 CYP450 2C19 inhibitor Inhibitor 0.7706 CYP450 3A4 inhibitor Inhibitor 0.7938 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7123 Ames test Non AMES toxic 0.5937 Carcinogenicity Non-carcinogens 0.828 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7587 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9976 hERG inhibition (predictor II) Non-inhibitor 0.5221
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-0100900000-99590ddd5f441d18859f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0000900000-fc0b4ed5c86ecdcb54b9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-a5b35c50e640d8b87153 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0100900000-c6a2dc18c716e2efdb92 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ae9-0931200000-cb7ee0da3827dbbf813c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00r7-4875900000-34d79a1a707108c9df32 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]- 196.2393 predictedDeepCCS 1.0 (2019) [M+H]+ 198.63489 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.58061 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAngiopoietin-1 receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane receptor protein tyrosine kinase activity
- Specific Function
- Tyrosine-protein kinase that acts as cell-surface receptor for ANGPT1, ANGPT2 and ANGPT4 and regulates angiogenesis, endothelial cell survival, proliferation, migration, adhesion and cell spreading...
- Gene Name
- TEK
- Uniprot ID
- Q02763
- Uniprot Name
- Angiopoietin-1 receptor
- Molecular Weight
- 125829.005 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 21:29 / Updated at June 12, 2020 16:52