Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Inhibitor Idd 384
- DrugBank Accession Number
- DB01689
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Inhibitor Idd 384 (DB01689)
- Weight
- Average: 390.453
Monoisotopic: 390.124942514 - Chemical Formula
- C19H22N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Alpha amino acids and derivatives / Phenylacetamides / Anilides / Benzenesulfonyl compounds / m-Xylenes / N-arylamides / Toluenes / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides show 6 more
- Substituents
- Alpha-amino acid or derivatives / Aminosulfonyl compound / Anilide / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CJKKMQCZOLCXAM-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
- IUPAC Name
- 2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid
- SMILES
- CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1944
- PubChem Substance
- 46505474
- ChemSpider
- 1868
- BindingDB
- 50222612
- ChEMBL
- CHEMBL240719
- ZINC
- ZINC000002046816
- PDBe Ligand
- I84
- PDB Entries
- 1eko / 1el3
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 0.0134 mg/mL ALOGPS logP 1.04 ALOGPS logP 2.89 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.12 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.57 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.91 m3·mol-1 Chemaxon Polarizability 40.84 Å3 Chemaxon Number of Rings 2 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 + 0.8045 Blood Brain Barrier + 0.7233 Caco-2 permeable - 0.7044 P-glycoprotein substrate Non-substrate 0.6335 P-glycoprotein inhibitor I Non-inhibitor 0.9031 P-glycoprotein inhibitor II Non-inhibitor 0.9197 Renal organic cation transporter Non-inhibitor 0.9454 CYP450 2C9 substrate Non-substrate 0.5 CYP450 2D6 substrate Non-substrate 0.8366 CYP450 3A4 substrate Non-substrate 0.6067 CYP450 1A2 substrate Non-inhibitor 0.939 CYP450 2C9 inhibitor Non-inhibitor 0.5393 CYP450 2D6 inhibitor Non-inhibitor 0.8192 CYP450 2C19 inhibitor Non-inhibitor 0.5183 CYP450 3A4 inhibitor Non-inhibitor 0.817 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6999 Ames test Non AMES toxic 0.7593 Carcinogenicity Non-carcinogens 0.6254 Biodegradation Not ready biodegradable 0.9942 Rat acute toxicity 2.2335 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9896 hERG inhibition (predictor II) Non-inhibitor 0.9361
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0129000000-ba380ca8685a7df939a9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00l2-0596000000-b12fe80fa62e50ac414a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0g5a-1942000000-aff6d500266dfca43fd3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-06ead2527f1876b6da9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-6912000000-5b6fda7828610fa02ae6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1291000000-6cd381fa5d85596af9fd 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]- 189.36308 predictedDeepCCS 1.0 (2019) [M+H]+ 191.88876 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.16832 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 26, 2024 19:22