4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
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Identification
- Generic Name
- 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
- DrugBank Accession Number
- DB08341
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.501
Monoisotopic: 458.171179379 - Chemical Formula
- C19H25F3N6O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein-tyrosine kinase 2-beta 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Aminosulfonyl compounds / Trialkylamines / Azacyclic compounds show 5 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group show 21 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
- CAUFYHKGKDJMQG-HZPDHXFCSA-N
- InChI
- InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
- IUPAC Name
- 4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide
- SMILES
- [H][C@]1(CCC[C@@]1([H])N(C)C)NC1=NC(NC2=CC=C(C=C2)S(=O)(=O)NC)=NC=C1C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25920890
- PubChem Substance
- 99444812
- ChemSpider
- 23332536
- BindingDB
- 50246327
- ChEMBL
- CHEMBL509485
- ZINC
- ZINC000040847257
- PDBe Ligand
- P1E
- PDB Entries
- 3h3c / 6yvy
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 0.0262 mg/mL ALOGPS logP 3.02 ALOGPS logP 2.77 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 10.66 Chemaxon pKa (Strongest Basic) 9.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.25 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 114.19 m3·mol-1 Chemaxon Polarizability 43.93 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 + 0.9956 Blood Brain Barrier + 0.7229 Caco-2 permeable - 0.5857 P-glycoprotein substrate Substrate 0.5741 P-glycoprotein inhibitor I Non-inhibitor 0.5344 P-glycoprotein inhibitor II Non-inhibitor 0.8365 Renal organic cation transporter Non-inhibitor 0.7872 CYP450 2C9 substrate Non-substrate 0.7049 CYP450 2D6 substrate Non-substrate 0.7841 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.6935 CYP450 2C9 inhibitor Non-inhibitor 0.6779 CYP450 2D6 inhibitor Non-inhibitor 0.805 CYP450 2C19 inhibitor Non-inhibitor 0.6513 CYP450 3A4 inhibitor Inhibitor 0.6667 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5456 Ames test Non AMES toxic 0.6395 Carcinogenicity Non-carcinogens 0.8472 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5832 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9449 hERG inhibition (predictor II) Inhibitor 0.6678
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0000900000-e398d617c6cb65b5676e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0000900000-a4f3ddc949cefb252fef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0002900000-15fbff9e3cdd2a9f8415 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0002900000-a1dc12c24e4aa4273c33 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kbb-3139700000-f9a72bc70292f7750ec9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-5059500000-684bf625428f83a4f5cd 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]- 204.46968 predictedDeepCCS 1.0 (2019) [M+H]+ 206.86522 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.80217 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtein-tyrosine kinase 2-beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Non-receptor protein-tyrosine kinase that regulates reorganization of the actin cytoskeleton, cell polarization, cell migration, adhesion, spreading and bone remodeling. Plays a role in the regulat...
- Gene Name
- PTK2B
- Uniprot ID
- Q14289
- Uniprot Name
- Protein-tyrosine kinase 2-beta
- Molecular Weight
- 115873.62 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 21:30 / Updated at June 12, 2020 16:52