Zopolrestat
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Identification
- Generic Name
- Zopolrestat
- DrugBank Accession Number
- DB08772
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.377
Monoisotopic: 419.05514657 - Chemical Formula
- C19H12F3N3O3S
- Synonyms
- Zopolrestat
- Zopolrestatum
- External IDs
- CP 73850
- CP-73,850
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 UAldo-keto reductase family 1 member B10 Not Available Humans 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 phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Phthalazinones
- Alternative Parents
- Benzothiazoles / Pyridazinones / Benzenoids / Thiazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Carboxylic acids / Monocarboxylic acids and derivatives / Hydrocarbon derivatives show 6 more
- Substituents
- 1,3-benzothiazole / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, benzothiazoles, phthalazines (CHEBI:46609)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1PV3S9WP3D
- CAS number
- 110703-94-1
- InChI Key
- BCSVCWVQNOXFGL-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
- IUPAC Name
- 2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
- SMILES
- OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- KEGG Compound
- C01865
- PubChem Compound
- 1613
- PubChem Substance
- 99445243
- ChemSpider
- 1554
- BindingDB
- 16452
- ChEMBL
- CHEMBL10372
- ZINC
- ZINC000000538557
- PDBe Ligand
- ZST
- PDB Entries
- 1frb / 1mar / 2dux / 2duz / 2dv0 / 2fz8 / 2fz9 / 2hv5 / 2hvn / 2hvo … show 11 more
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 0.00117 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.63 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 3.97 Chemaxon pKa (Strongest Basic) 2.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.86 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.22 m3·mol-1 Chemaxon Polarizability 37.59 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 + 0.9908 Blood Brain Barrier + 0.6608 Caco-2 permeable - 0.5917 P-glycoprotein substrate Non-substrate 0.6462 P-glycoprotein inhibitor I Non-inhibitor 0.8346 P-glycoprotein inhibitor II Non-inhibitor 0.951 Renal organic cation transporter Non-inhibitor 0.8142 CYP450 2C9 substrate Non-substrate 0.7828 CYP450 2D6 substrate Non-substrate 0.8215 CYP450 3A4 substrate Substrate 0.5299 CYP450 1A2 substrate Inhibitor 0.5734 CYP450 2C9 inhibitor Non-inhibitor 0.5283 CYP450 2D6 inhibitor Non-inhibitor 0.8802 CYP450 2C19 inhibitor Non-inhibitor 0.6019 CYP450 3A4 inhibitor Non-inhibitor 0.866 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5535 Ames test Non AMES toxic 0.6455 Carcinogenicity Non-carcinogens 0.7984 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4673 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9923 hERG inhibition (predictor II) Non-inhibitor 0.8198
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. DetailsAldo-keto reductase family 1 member B10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Retinal dehydrogenase activity
- Specific Function
- Acts as all-trans-retinaldehyde reductase. Can efficiently reduce aliphatic and aromatic aldehydes, and is less active on hexoses (in vitro). May be responsible for detoxification of reactive aldeh...
- Gene Name
- AKR1B10
- Uniprot ID
- O60218
- Uniprot Name
- Aldo-keto reductase family 1 member B10
- Molecular Weight
- 36019.295 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]
2. 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 21:34 / Updated at February 21, 2021 18:52