Indibulin
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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
- Indibulin
- DrugBank Accession Number
- DB06169
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 389.84
Monoisotopic: 389.0931045 - Chemical Formula
- C22H16ClN3O2
- Synonyms
- Indibulin
- External IDs
- D-24851
- ZIO-301
Pharmacology
- Indication
Investigated for use/treatment in solid tumors.
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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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- Indoles / N-arylamides / Aryl ketones / Chlorobenzenes / Substituted pyrroles / Pyridines and derivatives / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl ketone / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Chlorobenzene show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 80K4H2RB8P
- CAS number
- 204205-90-3
- InChI Key
- SOLIIYNRSAWTSQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
- IUPAC Name
- 2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxo-N-(pyridin-4-yl)acetamide
- SMILES
- ClC1=CC=C(CN2C=C(C(=O)C(=O)NC3=CC=NC=C3)C3=CC=CC=C23)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 2826
- ChEMBL
- CHEMBL49642
- ZINC
- ZINC000037866151
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Advanced Malignant Neoplasm 1 1 Completed Treatment Solid Tumors 1 1 Unknown Status Treatment Advanced Solid Tumors 1 1 Unknown Status Treatment Solid Tumors 1 1, 2 Unknown Status Treatment Advanced Solid Tumors 1
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 0.00151 mg/mL ALOGPS logP 3.98 ALOGPS logP 4.36 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 11.22 Chemaxon pKa (Strongest Basic) 5.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.99 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.78 m3·mol-1 Chemaxon Polarizability 39.85 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01b9-1490000000-757cd9aad14b7de62ac1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-01d8209de71d16671d2b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0059000000-5bf5e6ddeb48113543dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0509000000-2e81b1d589ada61a4901 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-2de213964883ff31bda7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00mo-0792000000-c9740e888e9faf3cc018 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-0f8319080e0f876de139 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]- 190.49084 predictedDeepCCS 1.0 (2019) [M+H]+ 192.84886 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.37305 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:15 / Updated at February 21, 2021 18:52