Identification
- Generic Name
- Indole
- DrugBank Accession Number
- DB04532
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Indole (DB04532)
- Weight
- Average: 117.1479
Monoisotopic: 117.057849229 - Chemical Formula
- C8H7N
- Synonyms
- Not Available
- External IDs
- FEMA NO. 2593
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 ULysozyme Not Available Enterobacteria phage T4 UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- Indoles
- Alternative Parents
- Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Indole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyrrole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indole, polycyclic heteroarene (CHEBI:16881) / an indole (INDOLE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8724FJW4M5
- CAS number
- 120-72-9
- InChI Key
- SIKJAQJRHWYJAI-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
- IUPAC Name
- 1H-indole
- SMILES
- N1C=CC2=C1C=CC=C2
References
- Synthesis Reference
Ernst Schefczik, "Preparation of indole derivatives." U.S. Patent US4611064, issued June, 1900.
US4611064- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000738
- KEGG Compound
- C00463
- PubChem Compound
- 798
- PubChem Substance
- 46508707
- ChemSpider
- 776
- BindingDB
- 50094702
- 1311224
- ChEBI
- 16881
- ChEMBL
- CHEMBL15844
- ZINC
- ZINC000014516984
- PDBe Ligand
- IND
- Wikipedia
- Indole
- PDB Entries
- 185l / 1eg9 / 1l4h / 1o7n / 1uuv / 2b24 / 2p85 / 2xvj / 3q8i / 3snm … show 9 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Head and Neck Neoplasms 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 52.5 °C PhysProp boiling point (°C) 254 °C PhysProp water solubility 3560 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 2.14 HANSCH,C ET AL. (1995) logS -1.52 ADME Research, USCD - Predicted Properties
Property Value Source Water Solubility 5.31 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.07 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 16.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.79 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.14 m3·mol-1 Chemaxon Polarizability 12.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9884 Caco-2 permeable + 0.5053 P-glycoprotein substrate Non-substrate 0.8309 P-glycoprotein inhibitor I Non-inhibitor 0.9787 P-glycoprotein inhibitor II Non-inhibitor 0.9485 Renal organic cation transporter Non-inhibitor 0.7941 CYP450 2C9 substrate Non-substrate 0.8443 CYP450 2D6 substrate Non-substrate 0.8568 CYP450 3A4 substrate Non-substrate 0.7837 CYP450 1A2 substrate Inhibitor 0.787 CYP450 2C9 inhibitor Non-inhibitor 0.5491 CYP450 2D6 inhibitor Inhibitor 0.6189 CYP450 2C19 inhibitor Inhibitor 0.7661 CYP450 3A4 inhibitor Non-inhibitor 0.9449 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6191 Ames test Non AMES toxic 0.8729 Carcinogenicity Non-carcinogens 0.9242 Biodegradation Not ready biodegradable 0.5841 Rat acute toxicity 2.0376 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9498 hERG inhibition (predictor II) Non-inhibitor 0.9453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
- Specific Function
- Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
- Gene Name
- cobT
- Uniprot ID
- Q05603
- Uniprot Name
- Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
- Molecular Weight
- 36612.305 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52