Indoleacetamide
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Identification
- Generic Name
- Indoleacetamide
- DrugBank Accession Number
- DB08652
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.1992
Monoisotopic: 174.079312952 - Chemical Formula
- C10H10N2O
- Synonyms
- 1H-indole-3-acetamide
- 3-indoleacetamide
- Indole-3-acetamide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAralkylamine dehydrogenase light chain Not Available Alcaligenes faecalis UAralkylamine dehydrogenase heavy chain Not Available Alcaligenes faecalis - 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
- 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
- Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Carboximidic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboximidic acid / Carboximidic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles, acetamides (CHEBI:16031) / a small molecule (CPD-237)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O9SEW65XW3
- CAS number
- 879-37-8
- InChI Key
- ZOAMBXDOGPRZLP-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
- IUPAC Name
- 2-(1H-indol-3-yl)acetamide
- SMILES
- NC(=O)CC1=CNC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0029739
- KEGG Compound
- C02693
- PubChem Compound
- 397
- PubChem Substance
- 99445123
- ChemSpider
- 386
- ChEBI
- 16031
- ZINC
- ZINC000000409269
- PDBe Ligand
- TSR
- PDB Entries
- 2oiz / 2ojy / 4iv9
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 1.67 mg/mL ALOGPS logP 1.17 ALOGPS logP 0.9 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 15.94 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.88 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50.27 m3·mol-1 Chemaxon Polarizability 18.23 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 + 0.9952 Blood Brain Barrier + 0.9964 Caco-2 permeable - 0.5723 P-glycoprotein substrate Non-substrate 0.6754 P-glycoprotein inhibitor I Non-inhibitor 0.9669 P-glycoprotein inhibitor II Non-inhibitor 0.9571 Renal organic cation transporter Non-inhibitor 0.7927 CYP450 2C9 substrate Non-substrate 0.8779 CYP450 2D6 substrate Non-substrate 0.809 CYP450 3A4 substrate Non-substrate 0.6662 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.8939 CYP450 2D6 inhibitor Non-inhibitor 0.6643 CYP450 2C19 inhibitor Non-inhibitor 0.8226 CYP450 3A4 inhibitor Non-inhibitor 0.6399 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5295 Ames test Non AMES toxic 0.8933 Carcinogenicity Non-carcinogens 0.9077 Biodegradation Not ready biodegradable 0.9294 Rat acute toxicity 1.7630 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.992 hERG inhibition (predictor II) Non-inhibitor 0.9019
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.0167834 predictedDarkChem Lite v0.1.0 [M-H]- 141.8616834 predictedDarkChem Lite v0.1.0 [M-H]- 142.1509834 predictedDarkChem Lite v0.1.0 [M-H]- 133.08559 predictedDeepCCS 1.0 (2019) [M+H]+ 143.0594834 predictedDarkChem Lite v0.1.0 [M+H]+ 142.9498834 predictedDarkChem Lite v0.1.0 [M+H]+ 143.2436834 predictedDarkChem Lite v0.1.0 [M+H]+ 136.51472 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.3401834 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.3428834 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.0385834 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.77162 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAralkylamine dehydrogenase light chain
- Kind
- Protein
- Organism
- Alcaligenes faecalis
- Pharmacological action
- Unknown
- General Function
- Aralkylamine dehydrogenase (azurin) activity
- Specific Function
- Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tr...
- Gene Name
- aauA
- Uniprot ID
- P84887
- Uniprot Name
- Aralkylamine dehydrogenase light chain
- Molecular Weight
- 19651.915 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]
2. DetailsAralkylamine dehydrogenase heavy chain
- Kind
- Protein
- Organism
- Alcaligenes faecalis
- Pharmacological action
- Unknown
- General Function
- Aralkylamine dehydrogenase (azurin) activity
- Specific Function
- Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tr...
- Gene Name
- aauB
- Uniprot ID
- P84888
- Uniprot Name
- Aralkylamine dehydrogenase heavy chain
- Molecular Weight
- 42924.595 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 21:33 / Updated at June 12, 2020 16:52