N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide
Star0
Identification
- Generic Name
- N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide
- DrugBank Accession Number
- DB03890
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.548
Monoisotopic: 399.219177249 - Chemical Formula
- C19H33N3O4S
- 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 UChymotrypsin-like elastase family member 1 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 n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolidines
- Sub Class
- N-acylpyrrolidines
- Direct Parent
- N-acylpyrrolidines
- Alternative Parents
- Piperidines / Organosulfonamides / Organic sulfonamides / Tertiary carboxylic acid amides / Aminosulfonyl compounds / Trialkylamines / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Aldehyde / Aliphatic heteromonocyclic compound / Amine / Amino acid or derivatives / Aminosulfonyl compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- piperidines, sulfonamide, N-acylpyrrolidine (CHEBI:40161)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BSBJWRKWANAVRQ-POTLKAILSA-N
- InChI
- InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
- IUPAC Name
- N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
- SMILES
- O=C[C@@]([H])(C(C)C)[C@]1([H])N(CC[C@@]1([H])NS(=O)(=O)C)C(=O)\C=C\CN1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323197
- PubChem Substance
- 46506582
- ChemSpider
- 4883314
- ZINC
- ZINC000037867735
- PDBe Ligand
- 616
- PDB Entries
- 1hv7
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 0.407 mg/mL ALOGPS logP 1.65 ALOGPS logP 0.082 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 10.36 Chemaxon pKa (Strongest Basic) 8.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.79 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.04 m3·mol-1 Chemaxon Polarizability 43.62 Å3 Chemaxon Number of Rings 2 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 + 0.9776 Blood Brain Barrier + 0.5784 Caco-2 permeable - 0.6917 P-glycoprotein substrate Substrate 0.5531 P-glycoprotein inhibitor I Inhibitor 0.5814 P-glycoprotein inhibitor II Non-inhibitor 0.8056 Renal organic cation transporter Non-inhibitor 0.8462 CYP450 2C9 substrate Non-substrate 0.7484 CYP450 2D6 substrate Non-substrate 0.7533 CYP450 3A4 substrate Substrate 0.5914 CYP450 1A2 substrate Non-inhibitor 0.9038 CYP450 2C9 inhibitor Non-inhibitor 0.8247 CYP450 2D6 inhibitor Non-inhibitor 0.8209 CYP450 2C19 inhibitor Non-inhibitor 0.7652 CYP450 3A4 inhibitor Non-inhibitor 0.8163 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9544 Ames test Non AMES toxic 0.6105 Carcinogenicity Non-carcinogens 0.7772 Biodegradation Not ready biodegradable 0.9408 Rat acute toxicity 2.5962 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6441 hERG inhibition (predictor II) Non-inhibitor 0.7292
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0003900000-7e08dea7cfbc001171d5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1039000000-0b0fa582f08d66805d05 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00pi-2193100000-ad639690359804ba5d74 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-4149000000-442f2358493b41048b32 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pvi-2490000000-6fc446e38676edb99cf4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9165000000-5c0eeace370ab84cbf4a 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]- 200.67184 predictedDeepCCS 1.0 (2019) [M+H]+ 202.56726 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.4249 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.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Acts upon elastin.
- Gene Name
- CELA1
- Uniprot ID
- Q9UNI1
- Uniprot Name
- Chymotrypsin-like elastase family member 1
- Molecular Weight
- 27797.995 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52