Alrestatin
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Alrestatin
- DrugBank Accession Number
- DB02020
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 255.2256
Monoisotopic: 255.053157781 - Chemical Formula
- C14H9NO4
- Synonyms
- Alrestatin
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AAldo-keto reductase family 1 member B1 inhibitorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Isoquinolones and derivatives
- Direct Parent
- Isoquinolones and derivatives
- Alternative Parents
- Naphthalenes / Alpha amino acids and derivatives / N-substituted carboxylic acid imides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Hydrocarbon derivative show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 515DHK15LG
- CAS number
- 51411-04-2
- InChI Key
- GCUCIFQCGJIRNT-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
- IUPAC Name
- 2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid
- SMILES
- OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2120
- PubChem Substance
- 46508635
- ChemSpider
- 2036
- BindingDB
- 16415
- ChEMBL
- CHEMBL63055
- ZINC
- ZINC000003871501
- PDBe Ligand
- ALR
- Wikipedia
- Alrestatin
- PDB Entries
- 1az1
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.0614 mg/mL ALOGPS logP 1.95 ALOGPS logP 1.38 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.68 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.75 m3·mol-1 Chemaxon Polarizability 24.58 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 + 0.9107 Blood Brain Barrier + 0.9382 Caco-2 permeable - 0.5098 P-glycoprotein substrate Non-substrate 0.6559 P-glycoprotein inhibitor I Non-inhibitor 0.9455 P-glycoprotein inhibitor II Non-inhibitor 0.8954 Renal organic cation transporter Non-inhibitor 0.8622 CYP450 2C9 substrate Non-substrate 0.7784 CYP450 2D6 substrate Non-substrate 0.8204 CYP450 3A4 substrate Non-substrate 0.5336 CYP450 1A2 substrate Inhibitor 0.5544 CYP450 2C9 inhibitor Non-inhibitor 0.9267 CYP450 2D6 inhibitor Non-inhibitor 0.9471 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.9626 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9103 Ames test Non AMES toxic 0.8371 Carcinogenicity Non-carcinogens 0.9343 Biodegradation Not ready biodegradable 0.7572 Rat acute toxicity 2.0400 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9817 hERG inhibition (predictor II) Non-inhibitor 0.9326
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-2399126c17f748e026a3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-df7b4de0f6c7b8da1432 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0690000000-f5836ab5ad55052f17a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-d837817d7b569e576d26 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-ee06294a20f488dd2145 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0920000000-1dad8ecea859bf5bbff7 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]- 161.4261557 predictedDarkChem Lite v0.1.0 [M-H]- 154.92537 predictedDeepCCS 1.0 (2019) [M+H]+ 162.5053557 predictedDarkChem Lite v0.1.0 [M+H]+ 157.28336 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.37651 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAldo-keto reductase family 1 member B1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols. Displays enzymatic activity towards endogenous metabolites such as aromatic and aliphatic aldehydes, ketones, monosacharides, bile acids and xenobiotics substrates. Key enzyme in the polyol pathway, catalyzes reduction of glucose to sorbitol during hyperglycemia (PubMed:1936586). Reduces steroids and their derivatives and prostaglandins. Displays low enzymatic activity toward all-trans-retinal, 9-cis-retinal, and 13-cis-retinal (PubMed:12732097, PubMed:19010934, PubMed:8343525). Catalyzes the reduction of diverse phospholipid aldehydes such as 1-palmitoyl-2-(5-oxovaleroyl)-sn -glycero-3-phosphoethanolamin (POVPC) and related phospholipid aldehydes that are generated from the oxydation of phosphotidylcholine and phosphatdyleethanolamides (PubMed:17381426). Plays a role in detoxifying dietary and lipid-derived unsaturated carbonyls, such as crotonaldehyde, 4-hydroxynonenal, trans-2-hexenal, trans-2,4-hexadienal and their glutathione-conjugates carbonyls (GS-carbonyls) (PubMed:21329684)
- Specific Function
- aldose reductase (NADPH) activity
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldo-keto reductase family 1 member B1
- Molecular Weight
- 35853.125 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:24