Macitentan

Macitentan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	441798-33-0^Y
ATC kod	none
PubChem	CID 16004692
ChemSpider	13134960^Y
Sinonimi	ACT-064992
Hemijski podaci
Formula	C₁₉H₂₀Br₂N₆O₄S
Molarna masa	588,273
SMILES CCCNS(=O)(=O)\N=C\1/N=CNC(=C1c2ccc(Br)cc2)OCCOc3ncc(Br)cn3
InChI InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)^Y Key:JGCMEBMXRHSZKX-UHFFFAOYSA-N^Y

Macitentan je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 588,273 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	2
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	3,3
Rastvorljivost^[2] (logS, log(mol/L))	-7,1
Polarna površina^[3] (PSA, Å²)	135,5

^ 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.