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

Identification

Generic Name
RO-5126766 free base
DrugBank Accession Number
DB15254
Background

RO-5126766 free base is under investigation in clinical trial NCT03875820 (Phase I Trial of VS-6063 and RO5126766.).

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 471.46
Monoisotopic: 471.101268037
Chemical Formula
C21H18FN5O5S
Synonyms
Not Available
External IDs
  • CH5126766

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
D0D4252V97
CAS number
946128-88-7
InChI Key
LMMJFBMMJUMSJS-UHFFFAOYSA-N
InChI
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
IUPAC Name
3-({3-fluoro-2-[(methylsulfamoyl)amino]pyridin-4-yl}methyl)-4-methyl-7-(pyrimidin-2-yloxy)-2H-chromen-2-one
SMILES
CNS(=O)(=O)NC1=C(F)C(CC2=C(C)C3=C(OC2=O)C=C(OC2=NC=CC=N2)C=C3)=CC=N1

References

General References
Not Available
ChemSpider
17623621
BindingDB
50010462
ChEBI
78825
ChEMBL
CHEMBL3264002
ZINC
ZINC000068247388
PDBe Ligand
CHU
PDB Entries
3wig / 7m0z

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentMetastatic Uveal Melanoma (UM)1
1Active Not RecruitingTreatmentAdvanced Non Small Cell Lung Cancer (NSCLC)1
1RecruitingHealth Services ResearchColorectal Carcinoma (CRC) / Low Grade Serous Ovarian Cancer / Non-Small Cell Lung Carcinoma (NSCLC) / Tumors, Solid1

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 Solubility0.0177 mg/mLALOGPS
logP2.52ALOGPS
logP1.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area132.4 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.46 m3·mol-1ChemAxon
Polarizability44.88 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Drug created at May 20, 2019 15:05 / Updated at June 12, 2020 16:53