(R)-minalrestat
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Identification
- Generic Name
- (R)-minalrestat
- DrugBank Accession Number
- DB07450
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 449.202
Monoisotopic: 447.987025907 - Chemical Formula
- C19H11BrF2N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldo-keto reductase family 1 member B1 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Benzylisoquinolines
- Direct Parent
- Benzylisoquinolines
- Alternative Parents
- 1,3-isoquinolinediones / Isoquinolones and derivatives / Tetrahydroisoquinolines / Bromobenzenes / Fluorobenzenes / Pyrrolidine-2-ones / Aryl bromides / Aryl fluorides / N-substituted carboxylic acid imides / N-unsubstituted carboxylic acid imides show 10 more
- Substituents
- 1,3-isoquinolinedione / 2-pyrrolidone / Aromatic heteropolycyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzylisoquinoline / Bromobenzene show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BMHZAHGTGIZZCT-LJQANCHMSA-N
- InChI
- InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
- IUPAC Name
- (4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
- SMILES
- [H]N1C(=O)C[C@@]2(C1=O)C(=O)N(CC1=C(F)C=C(Br)C=C1)C(=O)C1=C2C=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447950
- PubChem Substance
- 99443921
- ChemSpider
- 394897
- BindingDB
- 50038843
- ChEMBL
- CHEMBL292963
- ZINC
- ZINC000000597385
- PDBe Ligand
- BFI
- PDB Entries
- 1pwl
Clinical Trials
- Clinical Trials
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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 0.012 mg/mL ALOGPS logP 2.42 ALOGPS logP 2.5 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 96.73 m3·mol-1 Chemaxon Polarizability 36.58 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 + 0.9907 Blood Brain Barrier + 0.9583 Caco-2 permeable - 0.538 P-glycoprotein substrate Non-substrate 0.5058 P-glycoprotein inhibitor I Inhibitor 0.5514 P-glycoprotein inhibitor II Non-inhibitor 0.8302 Renal organic cation transporter Non-inhibitor 0.662 CYP450 2C9 substrate Non-substrate 0.8841 CYP450 2D6 substrate Non-substrate 0.7935 CYP450 3A4 substrate Substrate 0.599 CYP450 1A2 substrate Non-inhibitor 0.7476 CYP450 2C9 inhibitor Non-inhibitor 0.7107 CYP450 2D6 inhibitor Non-inhibitor 0.8624 CYP450 2C19 inhibitor Non-inhibitor 0.6033 CYP450 3A4 inhibitor Non-inhibitor 0.6566 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.565 Ames test Non AMES toxic 0.7013 Carcinogenicity Non-carcinogens 0.854 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4178 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9883 hERG inhibition (predictor II) Non-inhibitor 0.7893
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-20712a1ddade61e25874 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-b0169b08e62fe0a7a548 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0032900000-571824ffe623d5d1bf3f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004m-3676900000-562ac37034696abf2ead Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ba-2429300000-bbe15a1459ba2dfa0538 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9132200000-ab321b84ace67fe31e3e 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]- 191.4819 predictedDeepCCS 1.0 (2019) [M+H]+ 193.8399 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.15842 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAldo-keto reductase family 1 member B1
- 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. 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]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52