Indibulin

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.

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
ChemSpider
2826
ChEMBL
CHEMBL49642
ZINC
ZINC000037866151

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdvanced Malignant Neoplasm1
1CompletedTreatmentSolid Tumors1
1Unknown StatusTreatmentAdvanced Solid Tumors1
1Unknown StatusTreatmentSolid Tumors1
1, 2Unknown StatusTreatmentAdvanced Solid Tumors1

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
PropertyValueSource
Water Solubility0.00151 mg/mLALOGPS
logP3.98ALOGPS
logP4.36Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)5.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.99 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.78 m3·mol-1Chemaxon
Polarizability39.85 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01b9-1490000000-757cd9aad14b7de62ac1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-01d8209de71d16671d2b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0059000000-5bf5e6ddeb48113543dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0509000000-2e81b1d589ada61a4901
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-2de213964883ff31bda7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-0792000000-c9740e888e9faf3cc018
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-0f8319080e0f876de139
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.49084
predicted
DeepCCS 1.0 (2019)
[M+H]+192.84886
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.37305
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:15 / Updated at February 21, 2021 18:52