1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
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Identification
- Generic Name
- 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
- DrugBank Accession Number
- DB07983
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 449.2391
Monoisotopic: 449.012401425 - Chemical Formula
- C19H16INO4
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProstaglandin G/H synthase 1 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 benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Benzoylindoles
- Direct Parent
- Benzoylindoles
- Alternative Parents
- Indole-3-acetic acid derivatives / Indolecarboxylic acids and derivatives / 3-alkylindoles / 4-halobenzoic acids and derivatives / Anisoles / Benzoyl derivatives / Alkyl aryl ethers / Iodobenzenes / Substituted pyrroles / Aryl iodides show 10 more
- Substituents
- 3-alkylindole / 4-halobenzoic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Benzoic acid or derivatives show 27 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
- CXBFZYKAVCAPSV-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
- IUPAC Name
- 2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
- SMILES
- COC1=CC=C2N(C(=O)C3=CC=C(I)C=C3)C(C)=C(CC(O)=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447835
- PubChem Substance
- 99444454
- ChemSpider
- 394813
- BindingDB
- 50308511
- ChEMBL
- CHEMBL590284
- ZINC
- ZINC000002047442
- PDBe Ligand
- IMM
- PDB Entries
- 1pgf / 1pgg
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 0.00512 mg/mL ALOGPS logP 4.32 ALOGPS logP 3.85 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 3.83 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.37 m3·mol-1 Chemaxon Polarizability 40.05 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7803 Blood Brain Barrier + 0.923 Caco-2 permeable + 0.5711 P-glycoprotein substrate Non-substrate 0.6268 P-glycoprotein inhibitor I Non-inhibitor 0.8938 P-glycoprotein inhibitor II Non-inhibitor 0.8291 Renal organic cation transporter Non-inhibitor 0.8484 CYP450 2C9 substrate Non-substrate 0.7314 CYP450 2D6 substrate Non-substrate 0.8819 CYP450 3A4 substrate Substrate 0.6086 CYP450 1A2 substrate Inhibitor 0.8964 CYP450 2C9 inhibitor Non-inhibitor 0.8225 CYP450 2D6 inhibitor Non-inhibitor 0.9269 CYP450 2C19 inhibitor Non-inhibitor 0.9027 CYP450 3A4 inhibitor Non-inhibitor 0.8792 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6528 Ames test Non AMES toxic 0.8815 Carcinogenicity Non-carcinogens 0.8973 Biodegradation Not ready biodegradable 0.9897 Rat acute toxicity 3.6058 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9853 hERG inhibition (predictor II) Non-inhibitor 0.8344
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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1. DetailsProstaglandin G/H synthase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
- Gene Name
- PTGS1
- Uniprot ID
- P23219
- Uniprot Name
- Prostaglandin G/H synthase 1
- Molecular Weight
- 68685.82 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 21:27 / Updated at June 12, 2020 16:52