Simeprevir

Simeprevir
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	923604-59-5^Y
PubChem	CID 56928193
ChemSpider	23331536^Y
Sinonimi	TMC435; TMC435350
Hemijski podaci
Formula	C₃₈H₄₇N₅O₇S₂
Molarna masa	749,939
SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@@]5(\N=C\4/O)\C(=N\S(=O)(=O)C6CC6)\O)cc(nc2c1C)c7nc(cs7)C(C)C
InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38+/m1/s1^Y Key:JTZZSQYMACOLNN-BIIITJQWSA-N^Y

Simeprevir je organsko jedinjenje, koje sadrži 38 atoma ugljenika i ima molekulsku masu od 749,939 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	11
Broj donora vodonika	2
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	6,2
Rastvorljivost^[2] (logS, log(mol/L))	-10,0
Polarna površina^[3] (PSA, Å²)	200,5

^ 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.
^ 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.