2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
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Identification
- Generic Name
- 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
- DrugBank Accession Number
- DB07053
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 476.445
Monoisotopic: 476.155906471 - Chemical Formula
- C24H23F3N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- Alpha amino acids and derivatives / N-alkylindoles / Benzisoxazoles / Indoles / Alkyl aryl ethers / Benzenoids / Substituted pyrroles / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds show 10 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzisoxazole / Carbonyl group show 21 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
- TWVYNPULGKGJOS-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
- IUPAC Name
- 2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
- SMILES
- CCCC1=C2ON=C(C2=CC=C1OCCCOC1=CC2=C(C=C1)N(CC(O)=O)C=C2)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9547900
- PubChem Substance
- 99443524
- ChemSpider
- 7826838
- BindingDB
- 50179236
- ChEMBL
- CHEMBL200495
- ZINC
- ZINC000013677960
- PDBe Ligand
- 3EA
- PDB Entries
- 2ath
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 0.0122 mg/mL ALOGPS logP 5.3 ALOGPS logP 5.37 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.96 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.72 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 117.62 m3·mol-1 Chemaxon Polarizability 46.02 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8281 Caco-2 permeable - 0.5411 P-glycoprotein substrate Substrate 0.5355 P-glycoprotein inhibitor I Inhibitor 0.5465 P-glycoprotein inhibitor II Inhibitor 0.5567 Renal organic cation transporter Non-inhibitor 0.7993 CYP450 2C9 substrate Non-substrate 0.8405 CYP450 2D6 substrate Non-substrate 0.733 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.5901 CYP450 2C9 inhibitor Non-inhibitor 0.6103 CYP450 2D6 inhibitor Non-inhibitor 0.8474 CYP450 2C19 inhibitor Non-inhibitor 0.5418 CYP450 3A4 inhibitor Non-inhibitor 0.6795 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6276 Ames test Non AMES toxic 0.6026 Carcinogenicity Non-carcinogens 0.8322 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.6575 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8732 hERG inhibition (predictor II) Non-inhibitor 0.576
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0020900000-5b330168a4844de3d91f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0036-0050900000-3165c216634e18d74db8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0290800000-d1756056603eb0cb79cf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05bf-0560900000-3e6c161eed5da5f60c3a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00gi-0930200000-becd90fd2806d6d2d074 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1961400000-bc6cf5c4546214b3fa98 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]- 202.6309 predictedDeepCCS 1.0 (2019) [M+H]+ 204.9889 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.75261 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 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 21:18 / Updated at June 12, 2020 16:52