UK-432097
Star0
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
- Weight
- Average: 777.8713
Monoisotopic: 777.371078291 - Chemical Formula
- C40H47N11O6
- Synonyms
- Not Available
- External IDs
- UK-432,097
- UK-432097
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
Phase Status Purpose Conditions Count 2 Terminated Treatment Chronic 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
Property Value Source Water Solubility 0.0264 mg/mL ALOGPS logP 3.08 ALOGPS logP 2.06 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) 6.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 220.78 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 212.67 m3·mol-1 Chemaxon Polarizability 83.68 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 294.6824223 predictedDarkChem Lite v0.1.0 [M-H]- 255.32874 predictedDeepCCS 1.0 (2019) [M+H]+ 293.3978223 predictedDarkChem Lite v0.1.0 [M+H]+ 257.4036 predictedDeepCCS 1.0 (2019) [M+Na]+ 294.1159223 predictedDarkChem Lite v0.1.0 [M+Na]+ 263.3161 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:39 / Updated at June 12, 2020 16:53