Identification
- Generic Name
- 3-(5-methoxy-1H-indol-3-yl)propanoic acid
- DrugBank Accession Number
- DB07723
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(5-methoxy-1H-indol-3-yl)propanoic acid (DB07723)
- Weight
- Average: 219.2365
Monoisotopic: 219.089543287 - Chemical Formula
- C12H13NO3
- 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 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.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
- 3-alkylindoles / Anisoles / Alkyl aryl ethers / Substituted pyrroles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CS268A9K9W
- CAS number
- Not Available
- InChI Key
- ZLSZCJIWILJKMR-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
- IUPAC Name
- 3-(5-methoxy-1H-indol-3-yl)propanoic acid
- SMILES
- COC1=CC=C2NC=C(CCC(O)=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 181137
- PubChem Substance
- 99444194
- ChemSpider
- 157592
- ZINC
- ZINC000000195148
- PDBe Ligand
- ET0
- PDB Entries
- 3et0
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 0.336 mg/mL ALOGPS logP 1.94 ALOGPS logP 2 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 4.45 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 59.52 m3·mol-1 Chemaxon Polarizability 22.98 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 + 0.9934 Blood Brain Barrier + 0.9077 Caco-2 permeable - 0.5443 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9788 P-glycoprotein inhibitor II Non-inhibitor 0.9197 Renal organic cation transporter Non-inhibitor 0.8045 CYP450 2C9 substrate Non-substrate 0.7634 CYP450 2D6 substrate Non-substrate 0.6777 CYP450 3A4 substrate Non-substrate 0.5614 CYP450 1A2 substrate Inhibitor 0.5394 CYP450 2C9 inhibitor Non-inhibitor 0.8524 CYP450 2D6 inhibitor Non-inhibitor 0.9294 CYP450 2C19 inhibitor Non-inhibitor 0.83 CYP450 3A4 inhibitor Non-inhibitor 0.9044 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6486 Ames test Non AMES toxic 0.8217 Carcinogenicity Non-carcinogens 0.9769 Biodegradation Not ready biodegradable 0.5308 Rat acute toxicity 2.4429 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9166 hERG inhibition (predictor II) Non-inhibitor 0.9067
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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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- 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 21:25 / Updated at June 12, 2020 16:52