UK-432097

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

Identification

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Name
UK-432097
Accession Number
DB12691
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
UK-432,097
Categories
UNII
8L3OAJ1R5A
CAS number
380221-63-6
Weight
Average: 777.8713
Monoisotopic: 777.371078291
Chemical Formula
C40H47N11O6
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
(2S,3S,4R,5R)-5-{6-[(2,2-diphenylethyl)amino]-2-[(2-{N-[1-(pyridin-2-yl)piperidin-4-yl]-(C-hydroxycarbonimidoyl)amino}ethyl)carbamoyl]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxyoxolane-2-carboximidic acid
SMILES
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(O[C@@]1([H])N1C=NC2=C(NCC(C3=CC=CC=C3)C3=CC=CC=C3)N=C(N=C12)C(=O)NCCN=C(O)NC1CCN(CC1)C1=CC=CC=N1)C(O)=NCC

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
9833519
PubChem Substance
347828892
ChemSpider
8009243
BindingDB
50316212
ChEMBL
CHEMBL1096896
HET
UKA
PDB Entries
3qak / 5wf5 / 5wf6

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 Solubility0.0473 mg/mLALOGPS
logP3.44ALOGPS
logP2.07ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.83ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area227.76 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity213.71 m3·mol-1ChemAxon
Polarizability83.56 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Purine nucleoside / Diphenylmethane / Glycosyl compound / N-glycosyl compound / 6-alkylaminopurine / 6-aminopurine / Imidazopyrimidine / Purine / Pyrimidine-2-carboxylic acid or derivatives / 2-heteroaryl carboxamide
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:39 / Updated on September 02, 2019 19:45