Zopolrestat
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Explore a selection of our essential drug information below, or:
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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AAldo-keto reductase family 1 member B1 modulatorHumans UAldo-keto reductase family 1 member B10 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
- 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
- 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 0.00117 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 splash10-014i-0963000000-37c7c2866ead14a29779 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0000900000-0feb0ee9ca3b1f5f4be6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0004900000-77799b5dad8bb51c126f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0000900000-f9aea135a42244880b3b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0149300000-1a16e22fa2b5eadb40b7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bc-1497200000-309d569dc01ff9aa2640 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-1951000000-378be6d29c7fe316ae11 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]- 187.21834 predictedDeepCCS 1.0 (2019) [M+H]+ 189.57634 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.42122 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
- Modulator
- 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]
2. DetailsAldo-keto reductase family 1 member B10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols (PubMed:12732097, PubMed:18087047, PubMed:19013440, PubMed:19563777, PubMed:9565553). Displays strong enzymatic activity toward all-trans-retinal, 9-cis-retinal, and 13-cis-retinal (PubMed:12732097, PubMed:18087047). Plays a critical 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:19013440, PubMed:19563777). Displays no reductase activity towards glucose (PubMed:12732097)
- Specific Function
- alcohol dehydrogenase (NADP+) activity
- 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]
Drug created at September 15, 2010 21:34 / Updated at August 26, 2024 19:22