Selumetinib

Selumetinib
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	606143-52-6^Y
ATC kod	None
PubChem	CID 10127622
ChemSpider	8303141^Y
UNII	6UH91I579U^Y
KEGG	D09666^Y
Sinonimi	AZD6244, ARRY-142886
Hemijski podaci
Formula	C₁₇H₁₅BrClFN₄O₃
Molarna masa	457,681
SMILES Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)\C(=N\OCCO)\O
InChI InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)^Y Key:CYOHGALHFOKKQC-UHFFFAOYSA-N^Y

Selumetinib je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 457,681 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	3
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-5,9
Polarna površina^[3] (PSA, Å²)	91,9

^ 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.