3,3'-diindolylmethane
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- 3,3'-diindolylmethane
- DrugBank Accession Number
- DB11875
- Background
Diindolylmethane has been used in trials studying the prevention and treatment of SLE, Prostate Cancer, Cervical Dysplasia, Stage I Prostate Cancer, and Stage II Prostate Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 246.313
Monoisotopic: 246.115698459 - Chemical Formula
- C17H14N2
- Synonyms
- Diindolylmethane
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
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 / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyrrole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles (CHEBI:50182) / an indole-phytolexin (CPDQT-424)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SSZ9HQT61Z
- CAS number
- 1968-05-4
- InChI Key
- VFTRKSBEFQDZKX-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
- IUPAC Name
- 3-[(1H-indol-3-yl)methyl]-1H-indole
- SMILES
- C(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3071
- PubChem Substance
- 347828212
- ChemSpider
- 2963
- BindingDB
- 50239186
- 1603521
- ChEBI
- 50182
- ChEMBL
- CHEMBL446452
- ZINC
- ZINC000000187911
- Wikipedia
- 3,3%27-Diindolylmethane
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Prevention Cervical Cancer / Precancerous Conditions 1 2 Completed Treatment Prostate Cancer 1 2 Withdrawn Treatment Female Breast Cancer 1 1 Completed Prevention Healthy, no Evidence of Disease 2 1 Completed Treatment Adenocarcinoma of Prostate / Prostate Cancer / Stage I Prostate Cancer / Stage II Prostate Cancer 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Capsule Oral - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00163 mg/mL ALOGPS logP 4.4 ALOGPS logP 4.26 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 16.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 31.58 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 77.97 m3·mol-1 Chemaxon Polarizability 27.58 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-015a-0290000000-b1e393c3273cd53d132b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-ceb92607957d69651d3f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-d9cd6fd409c17afbb8ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-1cba916cbe7f8c1eca5c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0490000000-e0b419589e0a88334b0a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uyi-0690000000-f64643e814ba35dd5209 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-1ea18a87bb6e540a0d95 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]- 165.9984422 predictedDarkChem Lite v0.1.0 [M-H]- 165.8218422 predictedDarkChem Lite v0.1.0 [M-H]- 152.11417 predictedDeepCCS 1.0 (2019) [M+H]+ 154.50972 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.55391 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:56 / Updated at June 12, 2020 16:53