Identification
- Generic Name
- N-[(4-methoxyphenyl)sulfonyl]-D-alanine
- DrugBank Accession Number
- DB08599
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(4-methoxyphenyl)sulfonyl]-D-alanine (DB08599)
- Weight
- Average: 259.279
Monoisotopic: 259.051443221 - Chemical Formula
- C10H13NO5S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage metalloelastase 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 alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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
- Alanine and derivatives
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Organosulfonamides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- Alanine or derivatives / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxylic acid show 18 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
- XTCIPBHRVYICGT-SSDOTTSWSA-N
- InChI
- InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
- IUPAC Name
- (2R)-2-(4-methoxybenzenesulfonamido)propanoic acid
- SMILES
- [H][C@](C)(NS(=O)(=O)C1=CC=C(OC)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 705712
- PubChem Substance
- 99445070
- ChemSpider
- 615293
- ZINC
- ZINC000000091137
- PDBe Ligand
- TBL
- PDB Entries
- 3ehy
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 2.67 mg/mL ALOGPS logP 0.37 ALOGPS logP 0.69 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.67 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.7 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.15 m3·mol-1 Chemaxon Polarizability 24.37 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 + 0.9457 Blood Brain Barrier - 0.5103 Caco-2 permeable - 0.627 P-glycoprotein substrate Non-substrate 0.7994 P-glycoprotein inhibitor I Non-inhibitor 0.9436 P-glycoprotein inhibitor II Non-inhibitor 0.9663 Renal organic cation transporter Non-inhibitor 0.9403 CYP450 2C9 substrate Non-substrate 0.7 CYP450 2D6 substrate Non-substrate 0.8312 CYP450 3A4 substrate Non-substrate 0.6231 CYP450 1A2 substrate Non-inhibitor 0.7533 CYP450 2C9 inhibitor Inhibitor 0.5643 CYP450 2D6 inhibitor Non-inhibitor 0.9515 CYP450 2C19 inhibitor Non-inhibitor 0.5927 CYP450 3A4 inhibitor Non-inhibitor 0.9204 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8751 Ames test Non AMES toxic 0.755 Carcinogenicity Non-carcinogens 0.7158 Biodegradation Not ready biodegradable 0.9646 Rat acute toxicity 2.4456 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9593 hERG inhibition (predictor II) Non-inhibitor 0.8771
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
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- 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]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52