Ciluprevir : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Ciluprevir

Ciluprevir
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	300832-84-2^Y
PubChem	CID 9853710
ChemSpider	8029420^Y
UNII	75C8DU40T0^Y
ChEMBL	CHEMBL297884^Y
Hemijski podaci
Formula	C₄₀H₅₀N₆O₈S
Molarna masa	774,925
SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@@]5(\N=C/4\O)C(=O)O)\N=C(/O)\OC6CCCC6)cc(nc2c1)C7=CS\C(=N/C(C)C)\N7
InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40+/m1/s1^Y Key:PJZPDFUUXKKDNB-DAWDACDJSA-N^Y

Ciluprevir je organsko jedinjenje, koje sadrži 40 atoma ugljenika i ima molekulsku masu od 774,925 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	4
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	6,5
Rastvorljivost^[2] (logS, log(mol/L))	-9,2
Polarna površina^[3] (PSA, Å²)	213,1

^ 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.