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
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 UAldose reductase 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
- 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
Phase Status Purpose Conditions Count 2 Unknown Status Treatment Diabetic Polyneuropathy 1
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 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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1. DetailsAldose reductase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- 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]
Drug created at September 15, 2010 21:18 / Updated at February 21, 2021 18:52