(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
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Identification
- Generic Name
- (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
- DrugBank Accession Number
- DB08244
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.3931
Monoisotopic: 354.154369682 - Chemical Formula
- C21H20F2N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Phenylpyrrolines / Fluorobenzenes / Aryl fluorides / Tertiary carboxylic acid amides / Pyrroles / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Organic oxides / Monoalkylamines show 2 more
- Substituents
- 2-phenylpyrroline / Alpha-amino acid amide / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 18 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
- VCOUEHUEFUDZIS-PMACEKPBSA-N
- InChI
- InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
- IUPAC Name
- (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
- SMILES
- [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102824
- PubChem Substance
- 99444715
- ChemSpider
- 4810325
- BindingDB
- 24060
- ChEMBL
- CHEMBL204459
- ZINC
- ZINC000013982540
- PDBe Ligand
- N4T
- PDB Entries
- 2fl2
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 0.00884 mg/mL ALOGPS logP 3.04 ALOGPS logP 3.43 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 8.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96.75 m3·mol-1 Chemaxon Polarizability 36.48 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9789 Caco-2 permeable - 0.5172 P-glycoprotein substrate Substrate 0.5434 P-glycoprotein inhibitor I Non-inhibitor 0.6269 P-glycoprotein inhibitor II Non-inhibitor 0.8606 Renal organic cation transporter Non-inhibitor 0.6468 CYP450 2C9 substrate Non-substrate 0.8622 CYP450 2D6 substrate Non-substrate 0.7897 CYP450 3A4 substrate Substrate 0.5172 CYP450 1A2 substrate Inhibitor 0.6991 CYP450 2C9 inhibitor Inhibitor 0.5935 CYP450 2D6 inhibitor Non-inhibitor 0.834 CYP450 2C19 inhibitor Inhibitor 0.6677 CYP450 3A4 inhibitor Inhibitor 0.7632 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.927 Ames test Non AMES toxic 0.6085 Carcinogenicity Non-carcinogens 0.8798 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.6861 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9923 hERG inhibition (predictor II) Inhibitor 0.8434
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-1019000000-4f1c70c52754b5d8510a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-1e3754414b7b4d7830d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fbj-9045000000-0fe1fbd16bdd18606d64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0039000000-732631d6bb4c3f9f8de7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kd3-1591000000-4a24b523ab2ac31c04b0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-9131000000-df095f084b196162ef4a 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]- 177.39253 predictedDeepCCS 1.0 (2019) [M+H]+ 179.78809 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.7006 predictedDeepCCS 1.0 (2019)
Targets
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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