(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
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Identification
- Generic Name
- (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
- DrugBank Accession Number
- DB02367
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 435.516
Monoisotopic: 435.113391549 - Chemical Formula
- C16H25N3O7S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStromelysin-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 proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- Alpha amino acid amides / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrrolidinecarboxamides / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds show 7 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid amide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Ether show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, N-acylpyrrolidine, D-proline derivative, pyrrolidinehydroxamic acid (CHEBI:39531)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ULDXUWXTVRRUND-SWLSCSKDSA-N
- InChI
- InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
- IUPAC Name
- (2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide
- SMILES
- CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287415
- PubChem Substance
- 46506803
- ChemSpider
- 4449804
- BindingDB
- 50095567
- ChEMBL
- CHEMBL358064
- ZINC
- ZINC000003870354
- PDBe Ligand
- 111
- PDB Entries
- 1g49
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 0.459 mg/mL ALOGPS logP 0.2 ALOGPS logP -0.46 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 8.71 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.11 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 101.32 m3·mol-1 Chemaxon Polarizability 43.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9756 Blood Brain Barrier - 0.6509 Caco-2 permeable - 0.6781 P-glycoprotein substrate Substrate 0.7046 P-glycoprotein inhibitor I Non-inhibitor 0.6823 P-glycoprotein inhibitor II Non-inhibitor 0.6311 Renal organic cation transporter Non-inhibitor 0.8827 CYP450 2C9 substrate Non-substrate 0.6024 CYP450 2D6 substrate Non-substrate 0.7768 CYP450 3A4 substrate Substrate 0.588 CYP450 1A2 substrate Non-inhibitor 0.8116 CYP450 2C9 inhibitor Non-inhibitor 0.6106 CYP450 2D6 inhibitor Non-inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.6442 CYP450 3A4 inhibitor Non-inhibitor 0.6055 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8307 Ames test Non AMES toxic 0.5939 Carcinogenicity Non-carcinogens 0.7229 Biodegradation Not ready biodegradable 0.9762 Rat acute toxicity 2.4873 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9719 hERG inhibition (predictor II) Non-inhibitor 0.5641
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-e1a101a6e0af50b2c48f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-7d081e3afce45ca786a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0102900000-f3ff46e21aa88ea0aeb1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1319300000-60ed4592d28a2666af9e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kwo-2449100000-7574b7ede3139ff8e9b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003l-0911000000-907f2a3aebc7f1151853 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]- 194.01591 predictedDeepCCS 1.0 (2019) [M+H]+ 196.4115 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.32402 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStromelysin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15