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
Structure for Rociletinib (DB11907)
- Weight
- Average: 555.562
Monoisotopic: 555.220572279 - Chemical Formula
- C27H28F3N7O3
- Synonyms
- Rociletinib
- External IDs
- AVL-301
- CNX-419
- Co 1686
- CO-1686
- CS-1631
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Bupivacaine. Butacaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Butacaine. Butamben The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Butamben. Capsaicin The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Capsaicin. Chloroprocaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Chloroprocaine. Cinchocaine The risk or severity of methemoglobinemia can be increased when Rociletinib is combined with Cinchocaine. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - 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
- External Links
- 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
Phase Status Purpose Conditions Count 3 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 2 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 2 Withdrawn Treatment Non-Small Cell Lung Cancer (NSCLC) / Non-Small Cell Lung Carcinoma 1 2, 3 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 1, 2 Terminated Treatment Locally Advanced or Metastatic Non-small Cell Lung Cancer 1 1, 2 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 2 Not Available No Longer Available Not Available Non-Small Cell Lung 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
Property Value Source Water Solubility 0.0162 mg/mL ALOGPS logP 4.42 ALOGPS logP 4.1 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.63 Chemaxon pKa (Strongest Basic) 3.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.72 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 146.65 m3·mol-1 Chemaxon Polarizability 54.66 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 20:59 / Updated at February 21, 2021 18:53