N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
- DrugBank Accession Number
- DB08190
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 358.1749
Monoisotopic: 358.017821154 - Chemical Formula
- C13H15IN2O2
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AMelatonin receptor type 1A agonistHumans AMelatonin receptor type 1B inhibitorHumans ARibosyldihydronicotinamide dehydrogenase [quinone] inhibitorHumans - 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Anisoles / Alkyl aryl ethers / Substituted pyrroles / Aryl iodides / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Carboximidic acid / Carboximidic acid derivative show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2Q5TZ5754A
- CAS number
- Not Available
- InChI Key
- FJDDSMSDZHURBJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
- IUPAC Name
- N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
- SMILES
- COC1=CC=C2NC(I)=C(CCNC(C)=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 115348
- PubChem Substance
- 99444661
- ChemSpider
- 103191
- BindingDB
- 29611
- ChEBI
- 109558
- ChEMBL
- CHEMBL289233
- ZINC
- ZINC000002516056
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- ML2
- PDB Entries
- 2qx8 / 2qx9 / 6me4 / 7vgy
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0223 mg/mL ALOGPS logP 2.89 ALOGPS logP 2.18 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.3 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 54.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.94 m3·mol-1 Chemaxon Polarizability 31.3 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 + 0.9938 Blood Brain Barrier + 0.9731 Caco-2 permeable - 0.5126 P-glycoprotein substrate Substrate 0.6236 P-glycoprotein inhibitor I Non-inhibitor 0.923 P-glycoprotein inhibitor II Non-inhibitor 0.7263 Renal organic cation transporter Non-inhibitor 0.5774 CYP450 2C9 substrate Non-substrate 0.8319 CYP450 2D6 substrate Non-substrate 0.5558 CYP450 3A4 substrate Substrate 0.6934 CYP450 1A2 substrate Inhibitor 0.9501 CYP450 2C9 inhibitor Non-inhibitor 0.8536 CYP450 2D6 inhibitor Inhibitor 0.7996 CYP450 2C19 inhibitor Inhibitor 0.8995 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8558 Ames test Non AMES toxic 0.8225 Carcinogenicity Non-carcinogens 0.9369 Biodegradation Not ready biodegradable 0.9935 Rat acute toxicity 2.2955 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9584 hERG inhibition (predictor II) Inhibitor 0.7151
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-5197000000-5cb747de6340f6d42329 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-f9b4c22d53ae6e92d469 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0550-1329000000-8bf3e84d916d4c63b77b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06r2-0039000000-cabfa971f8cbc2e9a830 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-054o-9400000000-d1b9cc835ae9f7fc5014 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00xs-1592000000-1d4862646a7a33d92b9c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-5900000000-806c93c6d98ca822bdac 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]- 168.1173 predictedDeepCCS 1.0 (2019) [M+H]+ 170.4753 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.56844 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsMelatonin receptor type 1A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Agonist
- General Function
- High affinity receptor for melatonin. Likely to mediate the reproductive and circadian actions of melatonin. The activity of this receptor is mediated by pertussis toxin sensitive G proteins that inhibit adenylate cyclase activity
- Specific Function
- G protein-coupled receptor activity
- Gene Name
- MTNR1A
- Uniprot ID
- P48039
- Uniprot Name
- Melatonin receptor type 1A
- Molecular Weight
- 39374.315 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsMelatonin receptor type 1B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- High affinity receptor for melatonin. Likely to mediate the reproductive and circadian actions of melatonin. The activity of this receptor is mediated by pertussis toxin sensitive G proteins that inhibit adenylate cyclase activity
- Specific Function
- G protein-coupled receptor activity
- Gene Name
- MTNR1B
- Uniprot ID
- P49286
- Uniprot Name
- Melatonin receptor type 1B
- Molecular Weight
- 40187.895 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vitamin K-dependent gamma-carboxylation of glutamate residues in prothrombin synthesis
- Specific Function
- chloride ion binding
- Gene Name
- NQO2
- Uniprot ID
- P16083
- Uniprot Name
- Ribosyldihydronicotinamide dehydrogenase [quinone]
- Molecular Weight
- 25918.4 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:29 / Updated at August 26, 2024 19:22