IDD552
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Identification
- Generic Name
- IDD552
- DrugBank Accession Number
- DB02834
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.331
Monoisotopic: 414.029740328 - Chemical Formula
- C17H10F4N2O4S
- Synonyms
- Not Available
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenoxyacetic acid derivatives
- Direct Parent
- Phenoxyacetic acid derivatives
- Alternative Parents
- 4-halobenzoic acids and derivatives / Benzamides / Benzothiazoles / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Fluorobenzenes / Aryl fluorides / Thiazoles show 11 more
- Substituents
- 1,3-benzothiazole / 4-halobenzoic acid or derivatives / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzamide / Benzoic acid or derivatives show 26 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
- ZCAGEXZTORJQDZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
- IUPAC Name
- 2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
- SMILES
- OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448658
- PubChem Substance
- 46508624
- ChemSpider
- 395390
- BindingDB
- 50222611
- ChEMBL
- CHEMBL399598
- ZINC
- ZINC000012080872
- PDBe Ligand
- ID5
- PDB Entries
- 1t40 / 1t41
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 0.00367 mg/mL ALOGPS logP 3.06 ALOGPS logP 2.88 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) 0.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 88.46 m3·mol-1 Chemaxon Polarizability 35.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6339 Blood Brain Barrier - 0.548 Caco-2 permeable - 0.6504 P-glycoprotein substrate Substrate 0.6046 P-glycoprotein inhibitor I Non-inhibitor 0.9295 P-glycoprotein inhibitor II Non-inhibitor 0.9808 Renal organic cation transporter Non-inhibitor 0.8071 CYP450 2C9 substrate Non-substrate 0.8751 CYP450 2D6 substrate Non-substrate 0.803 CYP450 3A4 substrate Non-substrate 0.6119 CYP450 1A2 substrate Inhibitor 0.6405 CYP450 2C9 inhibitor Inhibitor 0.6429 CYP450 2D6 inhibitor Non-inhibitor 0.722 CYP450 2C19 inhibitor Non-inhibitor 0.6213 CYP450 3A4 inhibitor Non-inhibitor 0.5739 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8214 Ames test Non AMES toxic 0.6898 Carcinogenicity Non-carcinogens 0.7981 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3207 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9962 hERG inhibition (predictor II) Non-inhibitor 0.5495
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52