GS-39783

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GS-39783
Klinički podaci
AHFS/Drugs Monografija
Identifikatori
CAS broj 39069-52-8
ATC kod nije dodeljen
PubChem[1][2] 6604928
Hemijski podaci
Formula C15H23N5O2S
Mol. masa 337,440
SMILES eMolekuli&PubHem
Farmakoinformacioni podaci
Trudnoća ?
Pravni status

GS-39783jeorgansko jedinjenje,koje sadrži 15atomaugljenikai imamolekulsku masuod 337,440Da.

Osobine

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Osobina Vrednost
Broj akceptora vodonika 7
Broj donora vodonika 2
Broj rotacionih veza 6
Particioni koeficijent[3](ALogP) 4,5
Rastvorljivost[4](logS,log(mol/L)) -4,4
Polarna površina[5](PSA,Å2) 121,0

Reference

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  1. Li Q, Cheng T, Wang Y, Bryant SH (2010).„PubChem as a public resource for drug discovery.”.Drug Discov Today15(23-24): 1052-7.DOI:10.1016/j.drudis.2010.10.003.PMID20970519.edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”.Annual Reports in Computational Chemistry4:217-241.DOI:10.1016/S1574-1400(08)00012-1.
  3. 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. A102:3762-3772.DOI:10.1021/jp980230o.
  4. 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.PMID11749573.
  5. 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.PMID11020286.

Literatura

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Spoljašnje veze

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