IPI-926

Izvor: Wikipedia
IPI-926
Saridegib.svg
IPI-926-spacefill.png
Identifikacija
CAS registarski broj 1037210-93-7 YesY
UNII JT96FPU35X YesY
ChEMBL[1] CHEMBL538867 YesY
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C29H48N2O3S
Molarna masa 504.77 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

IPI-926 je organsko jedinjenje, koje sadrži 29 atoma ugljenika i ima molekulsku masu od 504,768 Da.

Osobine[uredi - уреди]

Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 2
Broj rotacionih veza 2
Particioni koeficijent[2] (ALogP) 4,4
Rastvorljivost[3] (logS, log(mol/L)) -7,1
Polarna površina[4] (PSA, Å2) 75,8

Reference[uredi - уреди]

  1. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). "ChEMBL: a large-scale bioactivity database for drug discovery". Nucleic Acids Res 40 (Database issue): D1100–7. doi:10.1093/nar/gkr777. PMID 21948594.  edit
  2. Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods". J. Phys. Chem. A 102: 3762–3772. doi:10.1021/jp980230o. 
  3. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices". Chem Inf. Comput. Sci. 41: 1488–1493. doi:10.1021/ci000392t. PMID 11749573. 
  4. Ertl P., Rohde B., Selzer P. (2000). "Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties". J. Med. Chem. 43: 3714–3717. doi:10.1021/jm000942e. PMID 11020286. 

Literatura[uredi - уреди]

Spoljašnje veze[uredi - уреди]