(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
Star0
Identification
- Generic Name
- (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
- DrugBank Accession Number
- DB08246
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.3558
Monoisotopic: 328.138719618 - Chemical Formula
- C19H18F2N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKinesin-like protein KIF11 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 phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolines
- Sub Class
- Phenylpyrrolines
- Direct Parent
- Phenylpyrrolines
- Alternative Parents
- Pyrroline carboxylic acids and derivatives / Fluorobenzenes / Aryl fluorides / Pyrroles / Ureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides show 2 more
- Substituents
- 2-phenylpyrroline / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Fluorobenzene / Halobenzene show 13 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
- WFFMEXQHWXEKBV-SFHVURJKSA-N
- InChI
- InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
- IUPAC Name
- (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
- SMILES
- [H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11840968
- PubChem Substance
- 99444717
- ChemSpider
- 10015471
- BindingDB
- 24052
- ChEMBL
- CHEMBL380955
- ZINC
- ZINC000028572638
- PDBe Ligand
- N5T
- PDB Entries
- 2fl6
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 0.0513 mg/mL ALOGPS logP 3.37 ALOGPS logP 3.47 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 90.17 m3·mol-1 Chemaxon Polarizability 33.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9873 Caco-2 permeable + 0.5635 P-glycoprotein substrate Substrate 0.5579 P-glycoprotein inhibitor I Inhibitor 0.6261 P-glycoprotein inhibitor II Non-inhibitor 0.7081 Renal organic cation transporter Non-inhibitor 0.5797 CYP450 2C9 substrate Non-substrate 0.7795 CYP450 2D6 substrate Non-substrate 0.7484 CYP450 3A4 substrate Substrate 0.6659 CYP450 1A2 substrate Inhibitor 0.6879 CYP450 2C9 inhibitor Inhibitor 0.5886 CYP450 2D6 inhibitor Non-inhibitor 0.7526 CYP450 2C19 inhibitor Inhibitor 0.6768 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9514 Ames test Non AMES toxic 0.6973 Carcinogenicity Non-carcinogens 0.8182 Biodegradation Not ready biodegradable 0.9811 Rat acute toxicity 2.7912 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9214 hERG inhibition (predictor II) Inhibitor 0.8579
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-8392000000-2dd1b31c8a4b2920d223 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-6029000000-e5e4aa684204a6170390 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0039000000-f1af490e5b289c365dc7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2095000000-4878785d43bc43c39394 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-1090000000-8ced9d19ea52df0dc430 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-8090000000-96e98a20540a288ad6c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002o-1390000000-7e7818e91219618c3a50 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]- 173.26396 predictedDeepCCS 1.0 (2019) [M+H]+ 175.622 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.1327 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase binding
- Specific Function
- Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 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