O-Desethyl Candesartan

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

What is the O-Desethyl Candesartan?

The molecule O-Desethyl Candesartan presents a molecular formula of C22H16N6O3 and its IUPAC name is 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid.

Candesartan is a drug that is used to treat hypertension, or high blood pressure. It is in a class of drugs called angiotensin II receptor blockers, which work by blocking the action of angiotensin II, a substance in the body that increases blood pressure..

Candesartan exists as the brand-name drug Atacand and as a generic drug. Generic drugs usually cost less than the brand-name version..

Candesartan may be used as part of a combination therapy. That means you may need to take it with other drugs..

3D structure

Cartesian coordinates

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

2D drawing

 

O-Desethyl Candesartan KLCPKPIDOPBIQW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
O-Desethyl Candesartan

 

Molecule descriptors

 
IUPAC name2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
InChI codeInChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
InChI KeyKLCPKPIDOPBIQW-UHFFFAOYSA-N
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12

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.

  • 168434-02-4
  • 1H-Benzimidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-3-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
  • 1H-Benzimidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
  • 1H-Benzimidazole-4-carboxylicacid, 2,3-dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
  • 2-Oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-2,3-dihydro-1H-benzimidazole-4-carboxylic acid
  • 2-hydroxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid
  • 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
  • CV 15959
  • CV-15959
  • O-Deethylated candesartan
  • O-Desethyl Candesartan
  • Q27288196
  • RMN65A337Y

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC67664978
  • UNII-RMN65A337Y
  • AKOS030254783
  • DTXSID60434746
  • CHEBI:145224
  • SCHEMBL4935797

Physico-Chemical properties

IUPAC name2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
Molecular formulaC22H16N6O3
Molecular weight412.401
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity113.88
LogP2.9
Topological polar surface area129.6

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.