NAV

Refametinib

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

Identification

Generic Name
Refametinib
DrugBank Accession Number
DB06309
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 572.337
Monoisotopic: 572.008970485
Chemical Formula
C19H20F3IN2O5S
Synonyms
  • Refametinib
External IDs
  • BAY 869766
  • BAY 8697661
  • BAY-869766
  • BAY-8697661
  • BAY86-9766
  • RDEA 119
  • RDEA-119
  • RDEA119
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Pharmacology

Indication

Investigated for use/treatment in cancer/tumors (unspecified).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

RDEA119 is a potent, non-ATP competitive, highly selective inhibitor of MEK. RDEA119 is a highly potent and selective inhibitor of mitogen-activated ERK kinase (MEK), a key component of the RAS/RAF/MEK/ERK pathway that is commonly defective in human tumors. The MEK1/2 pathway is important in cell cycle regulation in inflammatory bowel disease, including ulcerative colitis and Crohn's disease. RDEA119 was shown to reduce damage to colonic tissue in two different mouse models of colitis, murine trinitrobenzene sulfonic acid (TNBS) colitis model and murine dextran sulfate sodium (DSS) colitis model. [Ardea Biosciences Inc. Press release]

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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Aminophenyl ethers / Methoxyanilines / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Fluorobenzenes / Iodobenzenes / Aryl fluorides / Aryl iodides
show 12 more
Substituents
1,2-diol / Alcohol / Alkyl aryl ether / Amine / Aminophenyl ether / Aminosulfonyl compound / Aniline or substituted anilines / Anisole / Aromatic homomonocyclic compound / Aryl fluoride
show 30 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JPX07AFM0N
CAS number
923032-37-5
InChI Key
RDSACQWTXKSHJT-NSHDSACASA-N
InChI
InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
IUPAC Name
N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILES
[H][C@@](O)(CO)CC1(CC1)S(=O)(=O)NC1=C(OC)C=C(F)C(F)=C1NC1=C(F)C=C(I)C=C1

References

General References
  1. Link [Link]
ChemSpider
25058723
ChEMBL
CHEMBL1236682
ZINC
ZINC000039187987
PDBe Ligand
VRA
PDB Entries
3e8n

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBile Duct Cancer1
2CompletedTreatmentHepatocellular Carcinoma3
1CompletedNot AvailableDrug Drug Interaction (DDI)1
1CompletedOtherNeoplasm1
1CompletedTreatmentAdvanced Malignant Neoplasm1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0818 mg/mLALOGPS
logP3.11ALOGPS
logP2.57Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.21Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.89 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity116.29 m3·mol-1Chemaxon
Polarizability46.34 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-03k9-0900060000-ac2aef4998824ae7428a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-938a9bf813db36c5ee4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2100190000-5edb83bd0cd08052fa5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0400090000-a699f10f4ccf4c9382ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-179934b7f4b3a3651c94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi0-2912060000-f1188c29d989ac4eb976
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.74904
predicted
DeepCCS 1.0 (2019)
[M+H]+218.1446
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.05713
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:23 / Updated at February 21, 2021 18:52