This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEpidermal growth factor receptor modulatorHumans - 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. View sample adverse effects data in our new Data Library!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. - 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
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data3 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 somestatus stop reason just information to hide 2 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 somestatus stop reason just information to hide 2 Withdrawn Treatment Non-Small Cell Lung Cancer (NSCLC) / Non-Small Cell Lung Carcinoma 1 somestatus stop reason just information to hide 2, 3 Terminated Treatment Non-Small Cell Lung Cancer (NSCLC) 1 somestatus stop reason just information to hide 1, 2 Terminated Treatment Locally Advanced or Metastatic Non-small Cell Lung Cancer 1 somestatus stop reason just information to hide
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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.29266 predictedDeepCCS 1.0 (2019) [M+H]+ 220.68823 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.60075 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Receptor tyrosine kinase binding ligands of the EGF family and activating several signaling cascades to convert extracellular cues into appropriate cellular responses (PubMed:10805725, PubMed:27153536, PubMed:2790960, PubMed:35538033). Known ligands include EGF, TGFA/TGF-alpha, AREG, epigen/EPGN, BTC/betacellulin, epiregulin/EREG and HBEGF/heparin-binding EGF (PubMed:12297049, PubMed:15611079, PubMed:17909029, PubMed:20837704, PubMed:27153536, PubMed:2790960, PubMed:7679104, PubMed:8144591, PubMed:9419975). Ligand binding triggers receptor homo- and/or heterodimerization and autophosphorylation on key cytoplasmic residues. The phosphorylated receptor recruits adapter proteins like GRB2 which in turn activates complex downstream signaling cascades. Activates at least 4 major downstream signaling cascades including the RAS-RAF-MEK-ERK, PI3 kinase-AKT, PLCgamma-PKC and STATs modules (PubMed:27153536). May also activate the NF-kappa-B signaling cascade (PubMed:11116146). Also directly phosphorylates other proteins like RGS16, activating its GTPase activity and probably coupling the EGF receptor signaling to the G protein-coupled receptor signaling (PubMed:11602604). Also phosphorylates MUC1 and increases its interaction with SRC and CTNNB1/beta-catenin (PubMed:11483589). Positively regulates cell migration via interaction with CCDC88A/GIV which retains EGFR at the cell membrane following ligand stimulation, promoting EGFR signaling which triggers cell migration (PubMed:20462955). Plays a role in enhancing learning and memory performance (By similarity). Plays a role in mammalian pain signaling (long-lasting hypersensitivity) (By similarity)
- Specific Function
- Actin filament binding
- Gene Name
- EGFR
- Uniprot ID
- P00533
- Uniprot Name
- Epidermal growth factor receptor
- Molecular Weight
- 134276.185 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 20:59 / Updated at August 27, 2024 19:15