Maprakorat

Maprakorat
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	887375-26-0^Y
ATC kod	none
PubChem	CID 24795088
ChemSpider	25104194^Y
UNII	145V79YBVP^Y
KEGG	D10136^Y
Hemijski podaci
Formula	C₂₅H₂₆F₄N₂O₂
Molarna masa	462,480
SMILES Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4CCOc34)C(F)(F)F)cccc2n1
InChI InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m0/s1^Y Key:VJGFOYBQOIPQFY-DEOSSOPVSA-N^Y

Maprakorat je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 462,480 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	5,5
Rastvorljivost^[2] (logS, log(mol/L))	-7,4
Polarna površina^[3] (PSA, Å²)	54,4

^ 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.