N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
Identification
- Name
- N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
- Accession Number
- DB08029
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide (DB08029)
- Weight
- Average: 350.39
Monoisotopic: 350.093642386 - Chemical Formula
- C16H18N2O5S
- 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Benzenesulfonamides / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Hydroxamic acids / Alkanolamines / Primary alcohols / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Alcohol / Alkanolamine / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Biphenyl / Carbonyl group / Carboxylic acid derivative show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QQDWEVONJRXVDB-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
- IUPAC Name
- N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
- SMILES
- OCCN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24178109
- PubChem Substance
- 99444500
- ChemSpider
- 22377453
- BindingDB
- 50332952
- ChEMBL
- CHEMBL1233772
- ZINC
- ZINC000053683340
- PDBe Ligand
- JT5
- PDB Entries
- 2jt5 / 3n2v
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 0.0727 mg/mL ALOGPS logP 0.84 ALOGPS logP 0.65 ChemAxon logS -3.7 ALOGPS pKa (Strongest Acidic) 8.74 ChemAxon pKa (Strongest Basic) -2.6 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 106.94 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 89.11 m3·mol-1 ChemAxon Polarizability 34.96 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 + 0.9883 Blood Brain Barrier + 0.6787 Caco-2 permeable - 0.6698 P-glycoprotein substrate Substrate 0.5456 P-glycoprotein inhibitor I Non-inhibitor 0.6358 P-glycoprotein inhibitor II Non-inhibitor 0.7876 Renal organic cation transporter Non-inhibitor 0.8823 CYP450 2C9 substrate Non-substrate 0.5622 CYP450 2D6 substrate Non-substrate 0.8048 CYP450 3A4 substrate Non-substrate 0.6083 CYP450 1A2 substrate Non-inhibitor 0.8608 CYP450 2C9 inhibitor Non-inhibitor 0.554 CYP450 2D6 inhibitor Non-inhibitor 0.8477 CYP450 2C19 inhibitor Non-inhibitor 0.6007 CYP450 3A4 inhibitor Non-inhibitor 0.8049 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7586 Ames test Non AMES toxic 0.5936 Carcinogenicity Non-carcinogens 0.6603 Biodegradation Not ready biodegradable 0.9919 Rat acute toxicity 2.3769 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9794 hERG inhibition (predictor II) Non-inhibitor 0.604
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
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:27 / Updated on June 12, 2020 10:52