AL5424
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Identification
- Generic Name
- AL5424
- DrugBank Accession Number
- DB01964
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 390.455
Monoisotopic: 390.00139826 - Chemical Formula
- C13H14N2O6S3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Thienothiazines / Methoxyanilines / 2,3,5-trisubstituted thiophenes / Anisoles / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / 1,2-thiazines / Organosulfonamides / Heteroaromatic compounds show 7 more
- Substituents
- 2,3,5-trisubstituted thiophene / Alcohol / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, thienothiazine (CHEBI:40676)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZWTSOJQGEWPWGO-NSHDSACASA-N
- InChI
- InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
- IUPAC Name
- (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
- SMILES
- [H][C@]1(O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444612
- PubChem Substance
- 46507207
- ChemSpider
- 392493
- ZINC
- ZINC000003870877
- PDBe Ligand
- AL2
- PDB Entries
- 1bnt
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 0.519 mg/mL ALOGPS logP 0.49 ALOGPS logP 0.37 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 8.14 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 127 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 86.35 m3·mol-1 Chemaxon Polarizability 36.82 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9903 Blood Brain Barrier + 0.5194 Caco-2 permeable - 0.6164 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8264 P-glycoprotein inhibitor II Non-inhibitor 0.7353 Renal organic cation transporter Non-inhibitor 0.8879 CYP450 2C9 substrate Non-substrate 0.6617 CYP450 2D6 substrate Non-substrate 0.8 CYP450 3A4 substrate Substrate 0.5188 CYP450 1A2 substrate Inhibitor 0.5358 CYP450 2C9 inhibitor Inhibitor 0.5776 CYP450 2D6 inhibitor Non-inhibitor 0.8773 CYP450 2C19 inhibitor Inhibitor 0.5369 CYP450 3A4 inhibitor Non-inhibitor 0.742 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6222 Ames test Non AMES toxic 0.5827 Carcinogenicity Non-carcinogens 0.6492 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1996 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9565 hERG inhibition (predictor II) Non-inhibitor 0.5724
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-0910000000-f994a0832251114f19db Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-f09d5109e88f764066b1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-0009000000-a62c62cf8aad2f688fae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-ca32ed07809d5752754d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1029000000-a1159bfa0c24ab4d8fbe Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00y3-5898000000-8a94d970f3d2db439c02 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9521000000-b85ab4442ddafc3a50ad Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.37505 predictedDeepCCS 1.0 (2019) [M+H]+ 181.73305 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.42601 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbonic anhydrase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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