5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
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Identification
- Generic Name
- 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
- DrugBank Accession Number
- DB07970
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.3805
Monoisotopic: 414.130360423 - Chemical Formula
- C21H17F3N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEphrin type-A receptor 7 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 / p-Toluamides / Nicotinamides / Benzamides / Aminotoluenes / Aniline and substituted anilines / Benzoyl derivatives / Aminopyridines and derivatives / Heteroaromatic compounds show 11 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aminopyridine / Aminotoluene / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle show 28 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
- SAAYRHKJHDIDPH-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
- IUPAC Name
- 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
- SMILES
- CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24875320
- PubChem Substance
- 99444441
- ChemSpider
- 24620458
- BindingDB
- 50297825
- ChEBI
- 91325
- ChEMBL
- CHEMBL552425
- ZINC
- ZINC000020148987
- PDBe Ligand
- IHZ
- PDB Entries
- 3dko
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 0.00228 mg/mL ALOGPS logP 3.29 ALOGPS logP 3.53 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 13.43 Chemaxon pKa (Strongest Basic) 3.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 97.11 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 108.01 m3·mol-1 Chemaxon Polarizability 38.81 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 + 0.9856 Blood Brain Barrier + 0.9729 Caco-2 permeable - 0.5754 P-glycoprotein substrate Non-substrate 0.7213 P-glycoprotein inhibitor I Non-inhibitor 0.6857 P-glycoprotein inhibitor II Non-inhibitor 0.9445 Renal organic cation transporter Non-inhibitor 0.9098 CYP450 2C9 substrate Non-substrate 0.8478 CYP450 2D6 substrate Non-substrate 0.88 CYP450 3A4 substrate Non-substrate 0.6362 CYP450 1A2 substrate Inhibitor 0.5384 CYP450 2C9 inhibitor Non-inhibitor 0.5949 CYP450 2D6 inhibitor Non-inhibitor 0.9358 CYP450 2C19 inhibitor Non-inhibitor 0.6269 CYP450 3A4 inhibitor Non-inhibitor 0.541 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5567 Ames test Non AMES toxic 0.5465 Carcinogenicity Non-carcinogens 0.7782 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3984 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9963 hERG inhibition (predictor II) Non-inhibitor 0.6319
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0006900000-ce65e71de1ad3c427313 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0039400000-5965195c6bb51a521526 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900200000-a4759a87bb3d39a8dc6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0905300000-5c71f2fd7a86b09e90d7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0196000000-c421e69c2551b11d1d68 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9306000000-f05d22f2d42e262e18f2 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]- 188.70796 predictedDeepCCS 1.0 (2019) [M+H]+ 191.10353 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.1018 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEphrin type-A receptor 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Receptor tyrosine kinase which binds promiscuously GPI-anchored ephrin-A family ligands residing on adjacent cells, leading to contact-dependent bidirectional signaling into neighboring cells. The ...
- Gene Name
- EPHA7
- Uniprot ID
- Q15375
- Uniprot Name
- Ephrin type-A receptor 7
- Molecular Weight
- 112095.765 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 21:27 / Updated at June 12, 2020 16:52