Rociletinib

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

Identification

Name
Rociletinib
Accession Number
DB11907
Type
Small Molecule
Groups
Investigational
Description

Rociletinib has been used in trials studying the treatment and prevention of Nonsmall Cell Lung Cancer, Non-small Cell Lung Cancer, and Locally Advanced or Metastatic Non-small Cell Lung Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
AVL-301 / CNX-419 / Co 1686 / CO-1686 / CS-1631
Categories
UNII
72AH61702G
CAS number
1374640-70-6
Weight
Average: 555.562
Monoisotopic: 555.220572279
Chemical Formula
C27H28F3N7O3
InChI Key
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
IUPAC Name
N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide
SMILES
COC1=CC(=CC=C1NC1=NC=C(C(NC2=CC=CC(NC(=O)C=C)=C2)=N1)C(F)(F)F)N1CCN(CC1)C(C)=O

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
57335384
PubChem Substance
347828240
ChemSpider
30646712
BindingDB
149404
ChEMBL
CHEMBL3545308
HET
8JC
Wikipedia
Rociletinib
PDB Entries
5xdk / 5xdl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Active Not RecruitingTreatmentLocally Advanced or Metastatic Non Small Cell Lung Cancer / Locally Advanced or Metastatic Non-small Cell Lung Cancer1
1, 2CompletedPreventionLung Cancer Non-Small Cell Cancer (NSCLC)1
1, 2TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
2Active Not RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
2WithdrawnTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
3TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
Not AvailableNo Longer AvailableNot AvailableLung Cancer Non-Small Cell Cancer (NSCLC)1

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 Solubility0.0162 mg/mLALOGPS
logP4.42ALOGPS
logP4.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)3.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.72 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity146.65 m3·mol-1ChemAxon
Polarizability54.66 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Aminophenyl ethers / Anilides / Methoxyanilines / Phenoxy compounds / Anisoles / Dialkylarylamines / N-arylamides / Methoxybenzenes / Alkyl aryl ethers
show 14 more
Substituents
Phenylpiperazine / N-arylpiperazine / Aminophenyl ether / Anilide / Methoxyaniline / Anisole / Phenol ether / Tertiary aliphatic/aromatic amine / N-arylamide / Phenoxy compound
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:59 / Updated on November 02, 2018 07:17