NAV

UK-500001

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

Identification

Generic Name
UK-500001
DrugBank Accession Number
DB12837
Background

UK-500,001 has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 499.49
Monoisotopic: 499.171890754
Chemical Formula
C26H24F3N3O4
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Salicylamides / m-Toluamides / Benzamides / Nicotinamides / Benzoyl derivatives / Para cresols / Phenol ethers / Phenoxy compounds / Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids
show 9 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YOG0PR3Q8J
CAS number
582332-31-8
InChI Key
OHIUQAZROSYCMC-CALCHBBNSA-N
InChI
InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)/t16-,17+
IUPAC Name
2-(3,4-difluorophenoxy)-5-fluoro-N-[(1s,4s)-4-(2-hydroxy-5-methylbenzamido)cyclohexyl]pyridine-3-carboxamide
SMILES
CC1=CC(C(=O)N[C@H]2CC[C@H](CC2)NC(=O)C2=C(OC3=CC(F)=C(F)C=C3)N=CC(F)=C2)=C(O)C=C1

References

General References
Not Available
PubChem Compound
9876393
PubChem Substance
347829002
ChemSpider
31136578
BindingDB
50017340
ChEMBL
CHEMBL3113734

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00285 mg/mLALOGPS
logP4.4ALOGPS
logP5.19Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)8.55Chemaxon
pKa (Strongest Basic)-0.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity126.56 m3·mol-1Chemaxon
Polarizability48.01 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0udi-0001090000-5dc8b8544510b58bd52c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01sj-0010900000-e89bb0003414fce154f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0351960000-6c3cef1863845ff3ce51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l2-1002900000-621c0160dbca0f25de65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lk9-3910420000-cd48984623ba8032e9d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9752800000-0fd390600318820451d3
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]-217.47606
predicted
DeepCCS 1.0 (2019)
[M+H]+219.87163
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.78415
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:37 / Updated at June 12, 2020 16:53