Brekanavir

Brekanavir
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	313682-08-5^Y
ATC kod	none
PubChem	CID 5743186
ChemSpider	4675192^Y
UNII	E367I8C7FI^Y
ChEMBL	CHEMBL206031^Y
Hemijski podaci
Formula	C₃₃H₄₁N₃O₁₀S₂
Molarna masa	703,823
SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)\N=C(/O)\O[C@H]3CO[C@H]4OCC[C@@H]34)S(=O)(=O)c5ccc6OCOc6c5
InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1^Y Key:JORVRJNILJXMMG-OLNQLETPSA-N^Y

Brekanavir je organsko jedinjenje, koje sadrži 33 atoma ugljenika i ima molekulsku masu od 703,823 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	2
Broj rotacionih veza	15
Particioni koeficijent^[1] (ALogP)	4,3
Rastvorljivost^[2] (logS, log(mol/L))	-6,7
Polarna površina^[3] (PSA, Å²)	195,1

^ 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.
^ 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.
^ 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.

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.