Lidorestat
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Identification
- Generic Name
- Lidorestat
- DrugBank Accession Number
- DB07063
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 376.352
Monoisotopic: 376.049332911 - Chemical Formula
- C18H11F3N2O2S
- Synonyms
- Lidorestat
- External IDs
- EML 676
- IDD 676
- IDD-000676
- IDD-000676-01
- IDD-676
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 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 / N-alkylindoles / Benzothiazoles / Substituted pyrroles / Aryl fluorides / Benzenoids / Thiazoles / Heteroaromatic compounds / Azacyclic compounds show 8 more
- Substituents
- 1,3-benzothiazole / 3-alkylindole / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R3734K0M7L
- CAS number
- 245116-90-9
- InChI Key
- KYHVTMFADJNSGS-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
- IUPAC Name
- 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
- SMILES
- OC(=O)CN1C=C(CC2=NC3=C(F)C(F)=CC(F)=C3S2)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 157839
- PubChem Substance
- 99443534
- ChemSpider
- 138877
- BindingDB
- 16469
- ChEMBL
- CHEMBL363387
- ZINC
- ZINC000000538652
- PDBe Ligand
- 3NA
- PDB Entries
- 1z3n
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Unknown Status Treatment Diabetic Polyneuropathy 1 somestatus stop reason just information to hide
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 0.011 mg/mL ALOGPS logP 3.94 ALOGPS logP 4.3 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.22 Chemaxon pKa (Strongest Basic) 1.45 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.01 m3·mol-1 Chemaxon Polarizability 33.81 Å3 Chemaxon Number of Rings 4 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 + 0.9733 Blood Brain Barrier + 0.9538 Caco-2 permeable + 0.5386 P-glycoprotein substrate Non-substrate 0.6494 P-glycoprotein inhibitor I Non-inhibitor 0.7025 P-glycoprotein inhibitor II Non-inhibitor 0.7726 Renal organic cation transporter Non-inhibitor 0.6755 CYP450 2C9 substrate Non-substrate 0.7957 CYP450 2D6 substrate Non-substrate 0.7894 CYP450 3A4 substrate Non-substrate 0.6241 CYP450 1A2 substrate Non-inhibitor 0.604 CYP450 2C9 inhibitor Non-inhibitor 0.5541 CYP450 2D6 inhibitor Non-inhibitor 0.9118 CYP450 2C19 inhibitor Non-inhibitor 0.6256 CYP450 3A4 inhibitor Non-inhibitor 0.8606 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8228 Ames test Non AMES toxic 0.8326 Carcinogenicity Non-carcinogens 0.8808 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3888 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9834 hERG inhibition (predictor II) Non-inhibitor 0.7019
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-3189000000-67181bb426ebc4232a23 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-dac4b39c0d29c9fbfc08 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-ac51271195d35cfda472 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-42091b8fb397c388fcd9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-0009000000-c9d4dab4ae5a7142cea7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3595000000-217537c9a87b7015a5f6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0009000000-8eb86be300c45497d892 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]- 179.63551 predictedDeepCCS 1.0 (2019) [M+H]+ 181.99352 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.80608 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
- 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 September 15, 2010 21:18 / Updated at August 26, 2024 19:23