Procodazole

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

What is the Procodazole?

The molecule Procodazole presents a molecular formula of C10H10N2O2 and its IUPAC name is 3-(1H-benzimidazol-2-yl)propanoic acid.

Procodazole is a molecule that has been shown to have potential as an anti-cancer agent. It is a member of the class of drugs known as quinoline-based drugs, which are known to have anti-tumor activity. Procodazole has been shown to inhibit the growth of several types of cancer cells in vitro, including breast cancer, prostate cancer, and colon cancer cells. In addition, Procodazole has been shown to induce apoptosis in cancer cells, and to inhibit the growth of new blood vessels in tumors (angiogenesis)..

3D structure

Cartesian coordinates

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

2D drawing

 

Procodazole XYWJNTOURDMTPI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Procodazole

 

Molecule descriptors

 
IUPAC name3-(1H-benzimidazol-2-yl)propanoic acid
InChI codeInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChI KeyXYWJNTOURDMTPI-UHFFFAOYSA-N
SMILESO=C(O)CCc1nc2ccccc2[nH]1

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.

  • .beta.-(2-Benzimidazole)propionic acid
  • .beta.-(2-Benzimidazolyl)propionic acid
  • 1H-Benzimidazole-2-propanoic acid
  • 2-(2-Carboxyethyl)benzimidazole
  • 2-BENZIMIDAZOLEPROPIONICACID
  • 2-Benzimidazolepropionic acid
  • 2-benzimidazole propionic acid
  • 2-benzimidazole-propionic acid
  • 23249-97-0
  • 3-(1H-1,3-Benzodiazol-2-Yl)Propanoic Acid
  • 3-(1H-Benzimidazol-2-yl)propanoic acid
  • 3-(1H-Benzimidazol-2-yl)propanoic acid #
  • 3-(1H-Benzoimidazol-2-yl)-propionic acid
  • 3-(1H-benzo[d]imidazol-2-yl)propanoic acid
  • 3-(1H-benzo[d]imidazol-2-yl)propanoicacid
  • 4BX
  • AB00442573-04
  • AB00442573_05
  • AB00442573_06
  • AL-1241
  • BB 0219682
  • BBL004542
  • BDBM50305668
  • BP-13182
  • BRN 0156920
  • CCG-36559
  • CS-10157
  • CS-4578
  • DSSTox_CID_25093
  • DSSTox_GSID_45093
  • DSSTox_RID_80666
  • E78041
  • EN300-13260
  • Estimulocel
  • Et2-N-4,5,6,7-4HBzthiophene carboxylate
  • F0852-0156
  • FT-0688794
  • HMS1423E02
  • HMS3264A18
  • HY-B1056
  • IFLab1_003962
  • J-640101
  • J-800103
  • MFCD00041215
  • NCGC00013414
  • NCGC00013414-02
  • NCGC00013414-03
  • NCGC00013414-04
  • NCGC00096529-01
  • NCGC00096529-02
  • NCI35790
  • NCI60_003248
  • NCIStruc1_000049
  • NCIStruc2_000216
  • NSC 35790
  • NSC-35790
  • NSC-760399
  • NSC35790
  • NSC760399
  • Oprea1_461552
  • Oprea1_527552
  • Pharmakon1600-01506175
  • Procodazol
  • Procodazole
  • Procodazolum
  • Propazol
  • Propazol;2-Benzimidazolepropionic acid
  • Propazole
  • Propionic acid, 2-(2-benzimidazolyl)-
  • Propionic acid, 3-(2-benzimidazolyl)-
  • Q27289198
  • SG5IU7FD3R
  • SR-01000944283
  • SR-01000944283-1
  • STK387005
  • SW219817-1
  • TS-02680
  • Z57115077
  • beta-(2-Benzimidazole)propionic acid
  • beta-(2-Benzimidazolyl)propionic acid
  • s4408

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC51581
  • CAS-23249-97-0
  • UNII-SG5IU7FD3R
  • AKOS000200796
  • ALBB-016689
  • BRD-K54824716-001-01-6
  • DTXSID5045093
  • CHEMBL596009
  • CHEBI:134840
  • Tox21_110025
  • Tox21_110025_1
  • SCHEMBL349966

Physico-Chemical properties

IUPAC name3-(1H-benzimidazol-2-yl)propanoic acid
Molecular formulaC10H10N2O2
Molecular weight190.199
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity52.45
LogP1.6
Topological polar surface area66.0

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.