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Oxycinchophen

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

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Data Packages
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Identification

Generic Name
Oxycinchophen
DrugBank Accession Number
DB13596
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 265.2634
Monoisotopic: 265.073893223
Chemical Formula
C16H11NO3
Synonyms
  • Oxycinchophen
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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
TargetActionsOrganism
ADihydroorotate dehydrogenase (quinone), mitochondrial
inhibitor
Plasmodium falciparum (isolate 3D7)
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
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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

ATC Codes
M01CA03 — Oxycinchophen
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Quinoline carboxylic acids / Phenylpyridines / Hydroxyquinolines / Pyridinecarboxylic acids / Hydroxypyridines / Benzene and substituted derivatives / Vinylogous acids / Heteroaromatic compounds / Azacyclic compounds / Carboxylic acids
show 6 more
Substituents
2-phenylpyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Hydroxyquinoline
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UK6392GD5W
CAS number
485-89-2
InChI Key
XAPRFLSJBSXESP-UHFFFAOYSA-N
InChI
InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)
IUPAC Name
3-hydroxy-2-phenylquinoline-4-carboxylic acid
SMILES
OC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0032337
ChemSpider
9822
BindingDB
50201927
ChEBI
135094
ChEMBL
CHEMBL219376
ZINC
ZINC000000001877
Wikipedia
Oxycinchophen

Clinical Trials

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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 Solubility0.0849 mg/mLALOGPS
logP3.86ALOGPS
logP3.94Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)1.72Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.42 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity73.98 m3·mol-1Chemaxon
Polarizability27.36 Å3Chemaxon
Number of Rings3Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fy9-0390000000-87a47ad43fbc6524191c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-ab0f0b473ae861a4cfef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-85c93db09bb8c2816bd2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-c0e83019a7d2cbde5976
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-d8bd690adad8f81e7f38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xs-0980000000-5cb9b26f9dd11c418666
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff0-0930000000-57e848fd35a40a371def
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]-170.0645294
predicted
DarkChem Lite v0.1.0
[M-H]-169.8220294
predicted
DarkChem Lite v0.1.0
[M-H]-157.37285
predicted
DeepCCS 1.0 (2019)
[M+H]+170.2732294
predicted
DarkChem Lite v0.1.0
[M+H]+170.4919294
predicted
DarkChem Lite v0.1.0
[M+H]+159.73088
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.1677294
predicted
DarkChem Lite v0.1.0
[M+Na]+170.3286294
predicted
DarkChem Lite v0.1.0
[M+Na]+165.82402
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydroorotate dehydrogenase (quinone), mitochondrial
Kind
Protein
Organism
Plasmodium falciparum (isolate 3D7)
Pharmacological action
Yes
Actions
Inhibitor
General Function
Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
Specific Function
dihydroorotate dehydrogenase (quinone) activity
Gene Name
Not Available
Uniprot ID
Q08210
Uniprot Name
Dihydroorotate dehydrogenase (quinone), mitochondrial
Molecular Weight
65557.87 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 23, 2017 20:45 / Updated at August 27, 2024 19:16