NAV

Rociletinib

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

Identification

Generic Name
Rociletinib
DrugBank Accession Number
DB11907
Background

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.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 555.562
Monoisotopic: 555.220572279
Chemical Formula
C27H28F3N7O3
Synonyms
  • Rociletinib
External IDs
  • AVL-301
  • CNX-419
  • Co 1686
  • CO-1686
  • CS-1631
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01EB05 — Rociletinib
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Acetamide / Acrylic acid or derivatives / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyrimidine / Anilide
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
72AH61702G
CAS number
1374640-70-6
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

References

General References
Not Available
PubChem Compound
57335384
PubChem Substance
347828240
ChemSpider
30646712
BindingDB
149404
ChEMBL
CHEMBL3545308
ZINC
ZINC000098043800
PDBe Ligand
8JC
Wikipedia
Rociletinib
PDB Entries
5xdk / 5xdl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2TerminatedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2WithdrawnTreatmentNon-Small Cell Lung Cancer (NSCLC) / Non-Small Cell Lung Carcinoma1
2, 3TerminatedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
1, 2TerminatedTreatmentLocally Advanced or Metastatic Non-small Cell Lung Cancer1

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/MSsplash10-0udi-0000090000-b6e6ed96ba65ebe325b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uec-0000690000-65599bb108ff81c7d39b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0000960000-a996c04f1f6c7263cf70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff0-0000950000-865bb213806347dbca55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06tf-0100930000-7e6156c5bf49fd3aac51
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kcr-2220960000-40612d03bd21e3b76014
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.29266
predicted
DeepCCS 1.0 (2019)
[M+H]+220.68823
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.60075
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:59 / Updated at February 21, 2021 18:53