RO-4987655

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

Identification

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Name
RO-4987655
Accession Number
DB12933
Type
Small Molecule
Groups
Investigational
Description

RO4987655 has been used in trials studying the treatment of Neoplasms.

Structure
Thumb
Synonyms
Not Available
External IDs
CH-4987655 / RO4987655
Categories
UNII
I3733P75ML
CAS number
874101-00-5
Weight
Average: 565.2816
Monoisotopic: 565.032148768
Chemical Formula
C20H19F3IN3O5
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]benzene-1-carboximidic acid
SMILES
OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
11548630
PubChem Substance
347829078
ChemSpider
9723409
BindingDB
50338038
ChEMBL
CHEMBL1614766
HET
3OR
PDB Entries
3orn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplasms1

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 Solubility0.0164 mg/mLALOGPS
logP3.25ALOGPS
logP3.49ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)4.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.62 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity117.75 m3·mol-1ChemAxon
Polarizability46.86 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aminobenzoic acid or derivatives / Halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Benzoyl / Aniline or substituted anilines / Fluorobenzene / Halobenzene / Iodobenzene / 1,2-oxazinane
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:24 / Updated on September 02, 2019 19:50