Prestwick-14A03

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Prestwick-14A03 are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Prestwick-14A03?

The molecule Prestwick-14A03 presents a molecular formula of C21H36NO+ and its IUPAC name is [(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium.

Prestwick-14A03 is a molecule that was discovered by Prestwick Chemical Company. It is an inhibitor of the protein tyrosine kinase (PTK) family. PTKs are important enzymes in cell signaling, and their inhibition can lead to a variety of different effects in cells. Prestwick-14A03 was found to have a variety of effects on cells, including the ability to inhibit cell proliferation, cell migration, and cell adhesion. In addition, Prestwick-14A03 was found to induce apoptosis in cancer cells..

3D structure

Cartesian coordinates

Geometry of Prestwick-14A03 in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Prestwick-14A03 NPRHVSBSZMAEIN-NRFANRHFSA-N chemical compound 2D structure molecule svg
Prestwick-14A03

 

Molecule descriptors

 
IUPAC name[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium
InChI codeInChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/t21-/m0/s1
InChI KeyNPRHVSBSZMAEIN-NRFANRHFSA-N
SMILESCC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • NCGC00017006-01
  • Prestwick-14A03

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC967933
  • CHEMBL1511845

Physico-Chemical properties

IUPAC name[(3R)-3-cyclohexyl-3-hydroxy-3-phenylpropyl]-triethylazanium
Molecular formulaC21H36NO+
Molecular weight318.517
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity100.01
LogP4.7
Topological polar surface area20.2

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.