This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PKI-179
- DrugBank Accession Number
- DB13109
- Background
PKI-179 has been used in trials studying the treatment of Advanced Malignant Solid Tumors.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for PKI-179 (DB13109)
- Weight
- Average: 488.552
Monoisotopic: 488.228436794 - Chemical Formula
- C25H28N8O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Dialkylarylamines / 1,3,5-triazine-2,4-diamines / Oxepanes / Pyridines and derivatives / Morpholines / 1,3,5-triazines / Pyrrolidines / Heteroaromatic compounds / Ureas / Oxacyclic compounds show 5 more
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Dialkyl ether / Dialkylarylamine show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CNN7Y60164
- CAS number
- 1197160-28-3
- InChI Key
- WXUUCRLKXQMWRY-OYRHEFFESA-N
- InChI
- InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+
- IUPAC Name
- 3-{4-[4-(morpholin-4-yl)-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl}-1-(pyridin-4-yl)urea
- SMILES
- O=C(NC1=CC=NC=C1)NC1=CC=C(C=C1)C1=NC(=NC(=N1)N1[C@H]2CC[C@@H]1COC2)N1CCOCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 76958312
- PubChem Substance
- 347829233
- ChemSpider
- 32699311
- ZINC
- ZINC000064548968
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Withdrawn Treatment Advanced Malignant Solid Tumor 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 0.056 mg/mL ALOGPS logP 2.19 ALOGPS logP 3.83 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 11.15 Chemaxon pKa (Strongest Basic) 5.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 117.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 149.55 m3·mol-1 Chemaxon Polarizability 51.06 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 03:15 / Updated at June 12, 2020 16:53