NAV

RO-4987655

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

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
3D
Similar Structures
Weight
Average: 565.2816
Monoisotopic: 565.032148768
Chemical Formula
C20H19F3IN3O5
Synonyms
Not Available
External IDs
  • CH-4987655
  • RO-4987655
  • RO4987655
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
11548630
PubChem Substance
347829078
ChemSpider
9723409
BindingDB
50338038
ChEMBL
CHEMBL1614766
ZINC
ZINC000043103796
PDBe Ligand
3OR
PDB Entries
3orn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplasm1

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 Solubility0.0242 mg/mLALOGPS
logP3.19ALOGPS
logP4.15Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.87Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.13 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity117.23 m3·mol-1Chemaxon
Polarizability45.85 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/MSsplash10-014i-0000490000-54ff1c29f4dc4fe650ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0il0-0000690000-7110f9268a2e4003e1b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0207930000-52de6fdfeb063b904d37
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udm-1000900000-2d77b2daae1a171ac259
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0iki-0109610000-38219eb0f7222b41a036
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-11510825781e6bea5424
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.16183
predicted
DeepCCS 1.0 (2019)
[M+H]+214.51982
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.66847
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:24 / Updated at June 12, 2020 16:53