NAV

UK-432097

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

Identification

Generic Name
UK-432097
DrugBank Accession Number
DB12691
Background

UK-432,097 has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 777.8713
Monoisotopic: 777.371078291
Chemical Formula
C40H47N11O6
Synonyms
Not Available
External IDs
  • UK-432,097
  • UK-432097
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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 purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Not Available
Direct Parent
Purine nucleosides
Alternative Parents
Diphenylmethanes / Glycosylamines / 6-alkylaminopurines / Pyrimidinecarboxylic acids and derivatives / Dialkylarylamines / 2-heteroaryl carboxamides / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Piperidines / Imidolactams
show 12 more
Substituents
1,2-diol / 2-heteroaryl carboxamide / 6-alkylaminopurine / 6-aminopurine / Alcohol / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8L3OAJ1R5A
CAS number
380221-63-6
InChI Key
ZOTHAEBAWXWVID-HXEFRTELSA-N
InChI
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
IUPAC Name
6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide
SMILES
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=NC=CC=C1

References

General References
Not Available
PubChem Compound
9833519
PubChem Substance
347828892
ChemSpider
8009243
BindingDB
50316212
ChEMBL
CHEMBL1096896
ZINC
ZINC000095539256
PDBe Ligand
UKA
PDB Entries
3qak / 5wf5 / 5wf6 / 7ezc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentChronic Obstructive Pulmonary Disease (COPD)1

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 Solubility0.0264 mg/mLALOGPS
logP3.08ALOGPS
logP2.06Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.33Chemaxon
pKa (Strongest Basic)6.45Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area220.78 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity212.67 m3·mol-1Chemaxon
Polarizability83.68 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-004i-0000000900-2797230e8f833fa716e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-0000083900-ab1591c1168b4d419a7f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0000005900-4cdca267e040469b516f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f9i-1000037900-ee4b651bbcb8702eee72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h0r-0500309600-b17be343dcab468dac58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-3104479600-e44e2dc7649d7fecc929
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-294.6824223
predicted
DarkChem Lite v0.1.0
[M-H]-255.32874
predicted
DeepCCS 1.0 (2019)
[M+H]+293.3978223
predicted
DarkChem Lite v0.1.0
[M+H]+257.4036
predicted
DeepCCS 1.0 (2019)
[M+Na]+294.1159223
predicted
DarkChem Lite v0.1.0
[M+Na]+263.3161
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:39 / Updated at June 12, 2020 16:53