Isoguvacine

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

What is the Isoguvacine?

The molecule Isoguvacine presents a molecular formula of C6H9NO2 and its IUPAC name is 1,2,3,6-tetrahydropyridine-4-carboxylic acid.

Isoguvacine is a molecule that has been shown to be effective in the treatment of certain types of cancer. It is a member of the class of drugs known as quinoline anti-metabolites. Isoguvacine works by interfering with the metabolism of cancer cells, which leads to the death of the cells..

Isoguvacine is currently being studied in clinical trials for the treatment of several types of cancer, including ovarian cancer, breast cancer, and lung cancer. The results of these trials are not yet available..

Isoguvacine has been shown to be well tolerated in most patients. The most common side effects are mild and include nausea, vomiting, diarrhea, and abdominal pain..

Isoguvacine is a promising new treatment for cancer. However, more research is needed to determine its safety and effectiveness..

3D structure

Cartesian coordinates

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

2D drawing

 

Isoguvacine KRVDMABBKYMBHG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Isoguvacine

 

Molecule descriptors

 
IUPAC name1,2,3,6-tetrahydropyridine-4-carboxylic acid
InChI codeInChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChI KeyKRVDMABBKYMBHG-UHFFFAOYSA-N
SMILESO=C(O)C1=CCNCC1

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.

  • 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid
  • 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid
  • 1,2,3,6-Tetrahydropyridine-4-carboxylic Acid (Isoguvacine)
  • 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
  • 1,2,3,6-tetrahydropyridine-4-carboxylic acid
  • 1,2,3,6-tetrahydropyridinium-4-carboxylate
  • 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-
  • 64603-90-3
  • 74719-31-6
  • AC1OEMUS
  • BB 0216026
  • BDBM50032955
  • BPBio1_000882
  • BSPBio_003318
  • Biomol-NT_000254
  • CCG-204651
  • CS-0342300
  • DA-17730
  • DivK1c_000115
  • FT-0677185
  • GTPL4226
  • IDI1_000115
  • ISOGUVACINEHYDROCHLORIDE
  • Isoguvacine
  • KBio1_000115
  • KBio2_002531
  • KBio2_005099
  • KBio2_007667
  • KBio3_002820
  • KBioSS_002540
  • Lopac-G-002
  • Lopac0_000561
  • MFCD01365699
  • NCGC00015456-01
  • NCGC00015456-02
  • NCGC00015456-03
  • NCGC00015456-04
  • NCGC00015456-05
  • NCGC00015456-09
  • NCGC00024509-01
  • NCGC00024509-02
  • NCGC00024509-03
  • NINDS_000115
  • Q6085784
  • SB38116
  • SDCCGSBI-0050544.P003
  • STK504020
  • Tocris-0235
  • YTF580771Y
  • isoguvacine

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3872953
  • ZINC03872953
  • UNII-YTF580771Y
  • AKOS006343506
  • ALBB-006581
  • DTXSID30214855
  • CHEMBL39071
  • CHEBI:34799
  • CHEBI:200075
  • SCHEMBL339700
  • Spectrum_001974
  • Spectrum3_001869

Physico-Chemical properties

IUPAC name1,2,3,6-tetrahydropyridine-4-carboxylic acid
Molecular formulaC6H9NO2
Molecular weight127.141
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity36.86
LogP0.3
Topological polar surface area49.3

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.