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
- RO-4987655
- DrugBank Accession Number
- DB12933
- Background
RO4987655 has been used in trials studying the treatment of Neoplasms.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for RO-4987655 (DB12933)
- Weight
- Average: 565.2816
Monoisotopic: 565.032148768 - Chemical Formula
- C20H19F3IN3O5
- Synonyms
- Not Available
- External IDs
- CH-4987655
- RO-4987655
- RO4987655
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
- 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. 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids and derivatives
- Alternative Parents
- 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Fluorobenzenes / Iodobenzenes / 1,2-oxazinanes / Aryl fluorides / Aryl iodides / Vinylogous amides show 11 more
- Substituents
- 1,2-oxazinane / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alcohol / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I3733P75ML
- CAS number
- 874101-00-5
- InChI Key
- FIMYFEGKMOCQKT-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
- IUPAC Name
- 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
- SMILES
- OCCONC(=O)C1=CC(CN2OCCCC2=O)=C(F)C(F)=C1NC1=CC=C(I)C=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11548630
- PubChem Substance
- 347829078
- ChemSpider
- 9723409
- BindingDB
- 50338038
- ChEMBL
- CHEMBL1614766
- ZINC
- ZINC000043103796
- PDBe Ligand
- 3OR
- PDB Entries
- 3orn
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 data1 Completed Treatment Neoplasm 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 0.0242 mg/mL ALOGPS logP 3.19 ALOGPS logP 4.15 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 11.87 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.13 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 117.23 m3·mol-1 Chemaxon Polarizability 45.85 Å3 Chemaxon Number of Rings 3 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]- 212.16183 predictedDeepCCS 1.0 (2019) [M+H]+ 214.51982 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.66847 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:24 / Updated at June 12, 2020 16:53