N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide
Identification
- Name
- N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide
- Accession Number
- DB01877
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide (DB01877)
- Weight
- Average: 345.371
Monoisotopic: 345.099456045 - Chemical Formula
- C13H19N3O6S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Organosulfonamides / Sulfonyls show 7 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid amide / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Ether show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, pyrrolidinecarboxamide, N-acylpyrrolidine, D-proline derivative (CHEBI:45711)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJLWCTMBGWSVFC-JOYOIKCWSA-N
- InChI
- InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
- IUPAC Name
- (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
- SMILES
- CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d7x
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 2.32 mg/mL ALOGPS logP -0.31 ALOGPS logP -0.61 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 8.71 ChemAxon pKa (Strongest Basic) 3.92 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 117.2 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 91.15 m3·mol-1 ChemAxon Polarizability 33.55 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 + 0.9816 Blood Brain Barrier - 0.6746 Caco-2 permeable - 0.6578 P-glycoprotein substrate Substrate 0.5291 P-glycoprotein inhibitor I Non-inhibitor 0.8014 P-glycoprotein inhibitor II Non-inhibitor 0.7049 Renal organic cation transporter Non-inhibitor 0.8994 CYP450 2C9 substrate Non-substrate 0.5715 CYP450 2D6 substrate Non-substrate 0.8148 CYP450 3A4 substrate Substrate 0.5256 CYP450 1A2 substrate Non-inhibitor 0.8109 CYP450 2C9 inhibitor Non-inhibitor 0.6785 CYP450 2D6 inhibitor Non-inhibitor 0.8639 CYP450 2C19 inhibitor Non-inhibitor 0.5984 CYP450 3A4 inhibitor Non-inhibitor 0.617 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.831 Ames test Non AMES toxic 0.6062 Carcinogenicity Non-carcinogens 0.7054 Biodegradation Not ready biodegradable 0.9748 Rat acute toxicity 2.4430 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9902 hERG inhibition (predictor II) Non-inhibitor 0.7055
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52