Ftaxilide

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

What is the Ftaxilide?

The molecule Ftaxilide presents a molecular formula of C9H7N7O2S and its IUPAC name is 2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid.

A new potential anti-cancer agent, Ftaxilide, has been synthesized and found to be highly effective in killing cancer cells..

Ftaxilide is a small molecule that specifically targets cancer cells and kills them without harming normal cells. In preclinical studies, Ftaxilide was found to be highly effective in killing various types of cancer cells, including breast cancer, lung cancer, and colon cancer cells..

In addition, Ftaxilide was found to be effective in inhibiting the growth of cancer cells in vivo, and it did not cause any significant side effects in animals..

These promising results suggest that Ftaxilide could be a potential new anti-cancer agent for the treatment of various types of cancer..

3D structure

Cartesian coordinates

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

2D drawing

 

Ftaxilide LMEKQMALGUDUQG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ftaxilide

 

Molecule descriptors

 
IUPAC name2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
InChI codeInChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChI KeyLMEKQMALGUDUQG-UHFFFAOYSA-N
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]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.

  • 19368-18-4
  • 2',6'-Dimethylphthalanilic acid
  • 2-(((2,6-Dimethylphenyl)amino)carbonyl)benzoic acid
  • 2-(2,6-Dimethylphenylcarbamoyl)benzoic acid
  • 2-[(2,6-dimethylanilino)carbonyl]benzoic acid
  • 2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
  • 2-{[(2,6-dimethylphenyl)amino]carbonyl}benzoic acid
  • 7Z71845H3F
  • AB00865150_06
  • AK-918/41204433
  • AS-76726
  • BRN 2659992
  • Benzoic acid, 2-(((2,6-dimethylphenyl)amino)carbonyl)-
  • Benzoic acid,2-[[(2,6-dimethylphenyl)amino]carbonyl]-
  • C73685
  • CCG-213931
  • CS-4559
  • DS-000691
  • DSSTox_CID_26300
  • DSSTox_GSID_46300
  • DSSTox_RID_81525
  • Ftaxilid
  • Ftaxilida
  • Ftaxilide
  • Ftaxilidum
  • HMS2981J15
  • HMS3264M09
  • HY-B1040
  • Histanorm
  • MFCD00029943
  • MLS000876772
  • MP 12
  • MP-12-P
  • N-(2,6-XYLYL)PHTHALAMIC ACID
  • NCGC00160683-01
  • NCGC00160683-03
  • NSC 16112
  • NSC-16112
  • NSC-758893
  • NSC16112
  • NSC758893
  • Oprea1_160752
  • Pharmakon1600-01504523
  • Phthalanilic acid, 2',6'-dimethyl-
  • Phthalanilic acid,6'-dimethyl-
  • Phthalic 2,6-dimethylanilide
  • Q27269063
  • SBI-0207060.P001
  • SMR000673583
  • SR-01000253137
  • SR-01000253137-1
  • SR-01000253137-3
  • STK267964
  • s6464

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1490
  • CAS-19368-18-4
  • UNII-7Z71845H3F
  • AKOS001678089
  • BRD-K05724540-001-04-4
  • DTXSID5046300
  • CHEMBL1308252
  • Tox21_111986
  • Tox21_111986_1
  • SCHEMBL1170617

Physico-Chemical properties

IUPAC name2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
Molecular formulaC9H7N7O2S
Molecular weight277.263
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity68.12
LogP1.7
Topological polar surface area143.4

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.