Identification
- Generic Name
- R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid
- DrugBank Accession Number
- DB04416
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid (DB04416)
- Weight
- Average: 403.449
Monoisotopic: 403.108958099 - Chemical Formula
- C20H21NO6S
- 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-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.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 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
- Alpha amino acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Medium-chain fatty acids / Anisoles / Alkyl aryl ethers / Unsaturated fatty acids / Organosulfonamides show 9 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid or derivatives / Aminosulfonyl compound / Anisole / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Biphenyl / Carbonyl group / Carboxylic acid show 23 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QJKGJGURDPRKGW-LJQANCHMSA-N
- InChI
- InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
- IUPAC Name
- (2R)-6-methoxy-2-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}hex-4-ynoic acid
- SMILES
- [H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446165
- PubChem Substance
- 46505316
- ChemSpider
- 393597
- ZINC
- ZINC000003581255
- PDBe Ligand
- MBS
- PDB Entries
- 1hy7
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 0.0043 mg/mL ALOGPS logP 2.42 ALOGPS logP 2.7 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.93 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 104.9 m3·mol-1 Chemaxon Polarizability 42.39 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 + 0.9933 Blood Brain Barrier - 0.5272 Caco-2 permeable - 0.6332 P-glycoprotein substrate Non-substrate 0.5115 P-glycoprotein inhibitor I Non-inhibitor 0.7423 P-glycoprotein inhibitor II Non-inhibitor 0.8009 Renal organic cation transporter Non-inhibitor 0.9171 CYP450 2C9 substrate Non-substrate 0.6645 CYP450 2D6 substrate Non-substrate 0.7921 CYP450 3A4 substrate Substrate 0.5215 CYP450 1A2 substrate Non-inhibitor 0.6624 CYP450 2C9 inhibitor Non-inhibitor 0.5271 CYP450 2D6 inhibitor Non-inhibitor 0.9175 CYP450 2C19 inhibitor Non-inhibitor 0.5068 CYP450 3A4 inhibitor Non-inhibitor 0.5581 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6446 Ames test Non AMES toxic 0.6905 Carcinogenicity Non-carcinogens 0.6934 Biodegradation Not ready biodegradable 0.9934 Rat acute toxicity 2.5029 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9562 hERG inhibition (predictor II) Non-inhibitor 0.7132
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
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- 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. [Article]
- 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. [Article]
- 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