N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
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Identification
- Generic Name
- N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
- DrugBank Accession Number
- DB07545
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 413.3957
Monoisotopic: 413.146344838 - Chemical Formula
- C21H18F3N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAurora kinase A 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Anilides / Aniline and substituted anilines / N-arylamides / Aminopyrimidines and derivatives / Cyclopropanecarboxylic acids and derivatives / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Anilide / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, aminopyrimidine, monocarboxylic acid amide (CHEBI:41363)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E9Q3ZU9CRL
- CAS number
- Not Available
- InChI Key
- RDTDWGQDFJPTPD-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
- IUPAC Name
- N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
- SMILES
- FC(F)(F)C1=CC=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9549303
- PubChem Substance
- 99444016
- ChemSpider
- 7828219
- BindingDB
- 50200392
- ChEMBL
- CHEMBL383899
- ZINC
- ZINC000013831338
- PDBe Ligand
- CC3
- PDB Entries
- 2np8
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 0.00711 mg/mL ALOGPS logP 4.35 ALOGPS logP 5.1 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.09 Chemaxon pKa (Strongest Basic) 4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.94 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.19 m3·mol-1 Chemaxon Polarizability 40.09 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 + 0.9858 Blood Brain Barrier + 0.9789 Caco-2 permeable - 0.6072 P-glycoprotein substrate Non-substrate 0.7165 P-glycoprotein inhibitor I Non-inhibitor 0.7664 P-glycoprotein inhibitor II Non-inhibitor 0.8377 Renal organic cation transporter Non-inhibitor 0.8404 CYP450 2C9 substrate Non-substrate 0.8029 CYP450 2D6 substrate Non-substrate 0.8398 CYP450 3A4 substrate Non-substrate 0.6215 CYP450 1A2 substrate Inhibitor 0.629 CYP450 2C9 inhibitor Non-inhibitor 0.6816 CYP450 2D6 inhibitor Non-inhibitor 0.8548 CYP450 2C19 inhibitor Non-inhibitor 0.6698 CYP450 3A4 inhibitor Inhibitor 0.6196 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5884 Ames test Non AMES toxic 0.667 Carcinogenicity Non-carcinogens 0.9372 Biodegradation Not ready biodegradable 0.9975 Rat acute toxicity 2.8073 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.997 hERG inhibition (predictor II) Non-inhibitor 0.6279
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-c3333ddded9ba29271cc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0007900000-7b0c183f815a8f63434d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0004900000-fb3fde842efa692048db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01p2-0019100000-7e0736d39197c16102a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0058900000-9167802ea8ddbd730b6a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gl0-0579100000-72e452412e118104170a 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]- 193.09488 predictedDeepCCS 1.0 (2019) [M+H]+ 195.45287 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.74785 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAurora kinase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine/tyrosine kinase activity
- Specific Function
- Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role i...
- Gene Name
- AURKA
- Uniprot ID
- O14965
- Uniprot Name
- Aurora kinase A
- Molecular Weight
- 45809.03 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 21:23 / Updated at June 12, 2020 16:52