PKI-179

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
PKI-179
Accession Number
DB13109
Type
Small Molecule
Groups
Investigational
Description

PKI-179 has been used in trials studying the treatment of Advanced Malignant Solid Tumors.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
CNN7Y60164
CAS number
1197160-28-3
Weight
Average: 488.552
Monoisotopic: 488.228436794
Chemical Formula
C25H28N8O3
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
76958312
PubChem Substance
347829233
ChemSpider
32699311

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1WithdrawnTreatmentAdvanced Malignant Solid Tumors1

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 Solubility0.056 mg/mLALOGPS
logP2.19ALOGPS
logP3.83ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)5.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.63 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity149.55 m3·mol-1ChemAxon
Polarizability51.06 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 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
N-phenylurea / 2,4-diamine-s-triazine / Dialkylarylamine / Amino-1,3,5-triazine / Aminotriazine / Oxepane / Morpholine / Oxazinane / Pyridine / 1,3,5-triazine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 21:15 / Updated on June 04, 2019 07:47