Hinupristin/dalfopristin

Hinupristin/dalfopristin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	126602-89-9^Y
ATC kod	J01FG02 (WHO)
PubChem	CID 23724510
ChemSpider	21106373^Y
Hemijski podaci
Formula	C87H117N13O19S2
Molarna masa	1713,066
SMILES CC[C@H]1\N=C(\O)/[C@@H](\N=C(/O)\c2ncccc2O)[C@@H](C)OC(=O)[C@@H](\N=C(/O)\[C@@H]3CC(=O)[C@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8.CCN(CC)CCS(=O)(=O)[C@@H]9CCN%10[C@H]9C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=N\C\C=C\C(=C\[C@@H](O)CC(=O)Cc%11occ(n%11)C%10=O)\C)\O
InChI InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35+,37-,38+,39+,40+,43-,44+,45+;24-,25-,28-,31-,32-/m11/s1^Y Key:PPKJUHVNTMYXOD-PZGPJMECSA-N^Y

Hinupristin/dalfopristin je organsko jedinjenje, koje sadrži 87 atoma ugljenika i ima molekulsku masu od 1713,066 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	28
Broj donora vodonika	6
Broj rotacionih veza	17
Particioni koeficijent[1] (ALogP)	7,6
Rastvorljivost[2] (logS, log(mol/L))	-17,1
Polarna površina[3] (PSA, Å^2)	455,3

Reference

1. 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. 
2. 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. 
3. 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. 

Literatura

• Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803. 
• Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799. 

Spoljašnje veze

• Quinupristin/dalfopristin

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