2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
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Identification
- Generic Name
- 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
- DrugBank Accession Number
- DB07831
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 429.4349
Monoisotopic: 429.166411578 - Chemical Formula
- C23H22F3N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase ABL1 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
- Trifluoromethylbenzenes / Aminobenzoic acids and derivatives / Anthranilamides / Phenylpropanes / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Pyridinones / Dihydropyridines show 12 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle show 29 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
- SHSORWZDEKFFLP-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
- IUPAC Name
- 2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
- SMILES
- CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10477723
- PubChem Substance
- 99444302
- ChemSpider
- 8653132
- ZINC
- ZINC000016052157
- PDBe Ligand
- GIN
- PDB Entries
- 2hz0
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 0.00137 mg/mL ALOGPS logP 4.06 ALOGPS logP 4.97 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) 2.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.23 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 117.84 m3·mol-1 Chemaxon Polarizability 43.14 Å3 Chemaxon Number of Rings 3 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 + 0.9959 Blood Brain Barrier + 0.9513 Caco-2 permeable - 0.6306 P-glycoprotein substrate Non-substrate 0.6007 P-glycoprotein inhibitor I Inhibitor 0.5276 P-glycoprotein inhibitor II Non-inhibitor 0.5381 Renal organic cation transporter Non-inhibitor 0.8527 CYP450 2C9 substrate Non-substrate 0.7808 CYP450 2D6 substrate Non-substrate 0.7924 CYP450 3A4 substrate Non-substrate 0.5365 CYP450 1A2 substrate Non-inhibitor 0.5305 CYP450 2C9 inhibitor Non-inhibitor 0.6653 CYP450 2D6 inhibitor Non-inhibitor 0.8132 CYP450 2C19 inhibitor Non-inhibitor 0.5501 CYP450 3A4 inhibitor Inhibitor 0.5682 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6008 Ames test Non AMES toxic 0.5831 Carcinogenicity Non-carcinogens 0.8758 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2940 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9742 hERG inhibition (predictor II) Inhibitor 0.6683
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0130900000-7cd1eed05e728f879ca6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0290200000-199b6cfc5e21cfb31ea7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0951600000-92d1d3a1cc770d1c77b2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0492200000-073b6cf76587ff0deb2d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0921100000-b6c0ebaf7fe3ed019a06 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gi3-3749100000-3a2b4d8c2cad4cc433c7 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]- 193.43614 predictedDeepCCS 1.0 (2019) [M+H]+ 195.79416 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.5547 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase ABL1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Syntaxin binding
- Specific Function
- Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility a...
- Gene Name
- ABL1
- Uniprot ID
- P00519
- Uniprot Name
- Tyrosine-protein kinase ABL1
- Molecular Weight
- 122871.435 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 21:26 / Updated at June 12, 2020 16:52