Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID
- DrugBank Accession Number
- DB07675
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID (DB07675)
- Weight
- Average: 419.4697
Monoisotopic: 419.173272915 - Chemical Formula
- C25H25NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzoxazines
- Sub Class
- Phenoxazines
- Direct Parent
- N-substituted phenoxazines
- Alternative Parents
- Alkyldiarylamines / Phenylpropanoic acids / Diarylethers / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers show 6 more
- Substituents
- 3-phenylpropanoic-acid / Alkyl aryl ether / Alkyldiarylamine / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 20 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
- WMUIIGVAWPWQAW-DEOSSOPVSA-N
- InChI
- InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
- IUPAC Name
- (2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid
- SMILES
- [H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1nyx
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 0.00985 mg/mL ALOGPS logP 4.77 ALOGPS logP 5.02 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.23 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 117.08 m3·mol-1 Chemaxon Polarizability 44.66 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 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 + 0.8374 Blood Brain Barrier + 0.9427 Caco-2 permeable - 0.5176 P-glycoprotein substrate Substrate 0.7978 P-glycoprotein inhibitor I Inhibitor 0.6233 P-glycoprotein inhibitor II Non-inhibitor 0.8547 Renal organic cation transporter Non-inhibitor 0.5762 CYP450 2C9 substrate Non-substrate 0.8134 CYP450 2D6 substrate Non-substrate 0.7272 CYP450 3A4 substrate Substrate 0.5925 CYP450 1A2 substrate Inhibitor 0.8071 CYP450 2C9 inhibitor Non-inhibitor 0.6542 CYP450 2D6 inhibitor Non-inhibitor 0.6319 CYP450 2C19 inhibitor Inhibitor 0.7152 CYP450 3A4 inhibitor Non-inhibitor 0.7164 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6703 Ames test Non AMES toxic 0.6587 Carcinogenicity Non-carcinogens 0.9587 Biodegradation Not ready biodegradable 0.9537 Rat acute toxicity 2.2706 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8884 hERG inhibition (predictor II) Inhibitor 0.5294
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-0009100000-05cfe55ecabd8065705d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9805000000-1a027625967818fdb390 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0209000000-c0402d4efc88473e1da0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-055f-9105000000-4f45f76ed1401bea7059 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0977100000-77f693734c4f7e6b16d8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-3903000000-9e6925c738af5f4239c1 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]- 192.08673 predictedDeepCCS 1.0 (2019) [M+H]+ 194.44472 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.53789 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated pro-inflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of BMAL1 in the blood vessels (By similarity)
- Specific Function
- alpha-actinin binding
- 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 21:24 / Updated at June 12, 2020 16:52