NAV

OC-459

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

Identification

Generic Name
OC-459
DrugBank Accession Number
DB11900
Background

OC000459 is under investigation for the treatment of Severe Eosinophilic Asthma. OC000459 has been investigated for the treatment of Bronchial Asthma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 348.377
Monoisotopic: 348.127405958
Chemical Formula
C21H17FN2O2
Synonyms
Not Available
External IDs
  • OC-000459
  • OC000459
  • OC459
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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 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indolyl carboxylic acids and derivatives
Alternative Parents
Quinolines and derivatives / 3-alkylindoles / Alpha amino acids and derivatives / N-alkylindoles / Substituted pyrroles / Pyridines and derivatives / Aryl fluorides / Benzenoids / Heteroaromatic compounds / Monocarboxylic acids and derivatives
show 7 more
Substituents
3-alkylindole / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
04XB9TB8OL
CAS number
851723-84-7
InChI Key
FATGTHLOZSXOBC-UHFFFAOYSA-N
InChI
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
IUPAC Name
2-{5-fluoro-2-methyl-3-[(quinolin-2-yl)methyl]-1H-indol-1-yl}acetic acid
SMILES
CC1=C(CC2=CC=C3C=CC=CC3=N2)C2=CC(F)=CC=C2N1CC(O)=O

References

General References
Not Available
PubChem Compound
11462174
PubChem Substance
347828233
ChemSpider
9637014
BindingDB
50296977
ChEMBL
CHEMBL560993
ZINC
ZINC000043120334

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR)2
2CompletedTreatmentAsthma1
2CompletedTreatmentAsthma / Common Cold / Picornaviridae Infections / Rhinovirus1
2CompletedTreatmentAtopic Dermatitis1
2CompletedTreatmentBronchial Asthma1

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 Solubility0.00211 mg/mLALOGPS
logP4.23ALOGPS
logP3.64Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.45Chemaxon
pKa (Strongest Basic)3.84Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.12 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity96.73 m3·mol-1Chemaxon
Polarizability35.76 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-bc4c020024bb2a3be192
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0129000000-433f9cd5700c53f04a65
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-0097000000-e37a7dfe5b42ee998f1e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-1019000000-6ecb18a8376080a80c43
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hbj-0964000000-4fadcfc52ec50f6186b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0292000000-577689357249de66afbd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.08372
predicted
DeepCCS 1.0 (2019)
[M+H]+185.55687
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.92516
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:58 / Updated at June 12, 2020 16:53