Indibulin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Indibulin
Accession Number
DB06169
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
D-24851 / ZIO-301
Categories
UNII
80K4H2RB8P
CAS number
204205-90-3
Weight
Average: 389.84
Monoisotopic: 389.0931045
Chemical Formula
C22H16ClN3O2
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

Pharmacology

Indication

Investigated for use/treatment in solid tumors.

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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
ChemSpider
2826
ChEMBL
CHEMBL49642

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Advanced1
1CompletedTreatmentTumors, Solid1
1Unknown StatusTreatmentAdvanced Solid Tumors1
1Unknown StatusTreatmentTumors, Solid1
1, 2Unknown StatusTreatmentAdvanced Solid Tumors1
1, 2Unknown StatusTreatmentMetastatic Breast Cancer (MBC)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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-alkylindole / Indole / N-arylamide / Aryl ketone / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Pyridine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:15 / Updated on September 02, 2019 18:17