Identification
- Generic Name
- N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
- DrugBank Accession Number
- DB07233
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan (DB07233)
- Weight
- Average: 426.485
Monoisotopic: 426.124942514 - Chemical Formula
- C22H22N2O5S
- 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 UDisintegrin and metalloproteinase domain-containing protein 17 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- 3-alkylindoles / Alpha amino acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Substituted pyrroles / Organosulfonamides / Aminosulfonyl compounds show 9 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SFVPXERGVLDWIS-OAQYLSRUSA-N
- InChI
- InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
- IUPAC Name
- (2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid
- SMILES
- [H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42627769
- PubChem Substance
- 99443704
- ChemSpider
- 24720685
- BindingDB
- 50279256
- ChEMBL
- CHEMBL527018
- ZINC
- ZINC000038225899
- PDBe Ligand
- 792
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 0.00229 mg/mL ALOGPS logP 2.77 ALOGPS logP 4.03 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 3.27 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.49 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 113.98 m3·mol-1 Chemaxon Polarizability 44.83 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9752 Blood Brain Barrier + 0.6166 Caco-2 permeable - 0.674 P-glycoprotein substrate Substrate 0.5226 P-glycoprotein inhibitor I Non-inhibitor 0.9203 P-glycoprotein inhibitor II Non-inhibitor 0.9411 Renal organic cation transporter Non-inhibitor 0.8528 CYP450 2C9 substrate Non-substrate 0.6033 CYP450 2D6 substrate Non-substrate 0.7897 CYP450 3A4 substrate Substrate 0.521 CYP450 1A2 substrate Non-inhibitor 0.5695 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8603 CYP450 2C19 inhibitor Non-inhibitor 0.5983 CYP450 3A4 inhibitor Inhibitor 0.8228 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6647 Ames test Non AMES toxic 0.6333 Carcinogenicity Non-carcinogens 0.7462 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4181 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9805 hERG inhibition (predictor II) Non-inhibitor 0.6689
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
- Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytical release of soluble JAM3 from endothelial cells surface. Responsible for the proteolyt...
- Gene Name
- ADAM17
- Uniprot ID
- P78536
- Uniprot Name
- Disintegrin and metalloproteinase domain-containing protein 17
- Molecular Weight
- 93020.165 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 21:19 / Updated at June 12, 2020 16:52