Identification
- Generic Name
- N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
- DrugBank Accession Number
- DB08271
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID (DB08271)
- Weight
- Average: 316.373
Monoisotopic: 316.10929245 - Chemical Formula
- C13H20N2O5S
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStromelysin-2 Not Available Humans UMacrophage metalloelastase Not Available Humans UStromelysin-1 Not Available Humans UMatrix metalloproteinase-20 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.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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Alpha amino acids and derivatives / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Organosulfonamides / Aminosulfonyl compounds / Hydroxamic acids / Organopnictogen compounds show 4 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid or derivatives / Aminosulfonyl compound / Anisole / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Ether show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9P3H27MP46
- CAS number
- Not Available
- InChI Key
- JIRXORZYIXSWOB-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
- IUPAC Name
- N-hydroxy-2-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]acetamide
- SMILES
- COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)CC(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448002
- PubChem Substance
- 99444742
- ChemSpider
- 394939
- BindingDB
- 13080
- ChEMBL
- CHEMBL311932
- ZINC
- ZINC000003818629
- PDBe Ligand
- NGH
- PDB Entries
- 1q3a / 1rmz / 1ycm / 1z3j / 2jnp / 2jsd / 4dpe / 4g9l / 4ja1 / 5lab
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 0.569 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.78 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 8.74 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.94 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 77.89 m3·mol-1 Chemaxon Polarizability 31.46 Å3 Chemaxon Number of Rings 1 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 + 0.9657 Blood Brain Barrier - 0.646 Caco-2 permeable - 0.6312 P-glycoprotein substrate Substrate 0.6503 P-glycoprotein inhibitor I Non-inhibitor 0.6164 P-glycoprotein inhibitor II Non-inhibitor 0.5772 Renal organic cation transporter Non-inhibitor 0.9114 CYP450 2C9 substrate Non-substrate 0.6256 CYP450 2D6 substrate Non-substrate 0.7806 CYP450 3A4 substrate Substrate 0.5551 CYP450 1A2 substrate Non-inhibitor 0.8401 CYP450 2C9 inhibitor Non-inhibitor 0.6144 CYP450 2D6 inhibitor Non-inhibitor 0.8723 CYP450 2C19 inhibitor Non-inhibitor 0.5636 CYP450 3A4 inhibitor Non-inhibitor 0.5213 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8173 Ames test Non AMES toxic 0.6144 Carcinogenicity Non-carcinogens 0.5988 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9825 hERG inhibition (predictor II) Non-inhibitor 0.7447
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
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
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, gelatins of type I, III, IV, and V; weakly collagens III, IV, and V. Activates procollagenase.
- Gene Name
- MMP10
- Uniprot ID
- P09238
- Uniprot Name
- Stromelysin-2
- Molecular Weight
- 54150.745 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
- Gene Name
- MMP12
- Uniprot ID
- P39900
- Uniprot Name
- Macrophage metalloelastase
- Molecular Weight
- 54001.175 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]
- 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
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Degrades amelogenin, the major protein component of the enamel matrix and two of the macromolecules characterizing the cartilage extracellular matrix: aggrecan and the cartilage oligomeric matrix p...
- Gene Name
- MMP20
- Uniprot ID
- O60882
- Uniprot Name
- Matrix metalloproteinase-20
- Molecular Weight
- 54386.5 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