Rebastinib

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
Rebastinib
Accession Number
DB13005
Type
Small Molecule
Groups
Investigational
Description

Rebastinib has been used in trials studying the treatment of Chronic Myeloid Leukemia.

Structure
Thumb
Synonyms
Not Available
External IDs
DCC-2036 FREE BASE / DP-1919
Categories
UNII
75017Q6I97
CAS number
1020172-07-9
Weight
Average: 553.5868
Monoisotopic: 553.223766002
Chemical Formula
C30H28FN7O3
InChI Key
WVXNSAVVKYZVOE-UHFFFAOYSA-N
InChI
InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
IUPAC Name
4-(4-{N-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-(C-hydroxycarbonimidoyl)amino}-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
SMILES
CNC(=O)C1=NC=CC(OC2=CC(F)=C(C=C2)N=C(O)NC2=CC(=NN2C2=CC=C3N=CC=CC3=C2)C(C)(C)C)=C1

Pharmacology

Indication
Not Available
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25066467
PubChem Substance
347829142
ChemSpider
26325986
BindingDB
185674
ChEBI
62166
ChEMBL
CHEMBL1738757
HET
919
Wikipedia
Bcr-Abl_tyrosine-kinase_inhibitor
PDB Entries
3qri / 3qrj / 5g6v / 6cnh / 6mwe

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentChronic Myeloid Leukemia (CML)1
1RecruitingTreatmentBreast Adenocarcinoma / Cancer, Breast / Human Epidermal Growth Factor 2 Negative Carcinoma of Breast / Recurrent Breast Carcinoma / Stage IV Breast Cancer1
1, 2RecruitingTreatmentLocally Advanced or Metastatic Solid Tumor2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00469 mg/mLALOGPS
logP4.87ALOGPS
logP5.9ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)4.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.55 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity154.54 m3·mol-1ChemAxon
Polarizability58.28 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
N-phenylureas / Quinolines and derivatives / Pyridinecarboxamides / 2-heteroaryl carboxamides / Phenol ethers / Phenoxy compounds / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Pyrazoles
show 9 more
Substituents
Diaryl ether / N-phenylurea / Quinoline / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / 2-heteroaryl carboxamide / Phenoxy compound / Phenol ether / Fluorobenzene / Halobenzene
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organofluorine compound, pyrazoles, quinolines, ureas, pyridinecarboxamide (CHEBI:62166)

Drug created on October 20, 2016 20:00 / Updated on June 04, 2019 07:46