Tolrestat

Tolrestat
Klinički podaci
Drugs.comMonografija
Identifikatori
CAS broj82964-04-3 ДаY
ATC kodA10XA01 (WHO)
PubChemCID 53359
DrugBankDB02383 ДаY
ChemSpider48194 ДаY
KEGGC01621 ДаY
ChEBICHEBI:48549 ДаY
ChEMBLCHEMBL436 ДаY
Hemijski podaci
FormulaC16H14F3NO3S
Molarna masa357,347
  • COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F
  • InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) ДаY
  • Key:LUBHDINQXIHVLS-UHFFFAOYSA-N ДаY

Tolrestat je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 357,347 Da.[1][2][3][4]

Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 1
Broj rotacionih veza 6
Particioni koeficijent[5] (ALogP) 4,0
Rastvorljivost[6] (logS, log(mol/L)) -6,4
Polarna površina[7] (PSA, Å2) 81,9
  1. ^ Sestanj K, Bellini F, Fung S, Abraham N, Treasurywala A, Humber L, Simard-Duquesne N, Dvornik D: N-[5-(trifluoromethyl)-6-methoxy-1-naphthalenyl]thioxomethyl]- N-methylglycine (Tolrestat), a potent, orally active aldose reductase inhibitor. J Med Chem. 1984 Mar;27(3):255-6. PMID 6422042
  2. ^ Kador PF, Kinoshita JH, Sharpless NE: Aldose reductase inhibitors: a potential new class of agents for the pharmacological control of certain diabetic complications. J Med Chem. 1985 Jul;28(7):841-9. PMID 3925146
  3. ^ Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709Слободан приступ. PMID 21059682. doi:10.1093/nar/gkq1126.  уреди
  4. ^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889Слободан приступ. PMID 18048412. doi:10.1093/nar/gkm958.  уреди
  5. ^ Ghose, A.K.; Viswanadhan V.N. & 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. 
  6. ^ 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. PMID 11749573. doi:10.1021/ci000392t.  уреди
  7. ^ 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. PMID 11020286. doi:10.1021/jm000942e.  уреди

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