LGX818 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

LGX818

LGX818
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
ChemSpider	28536139^Y
Hemijski podaci
Formula	C₂₂H₂₇ClFN₇O₄S
Molarna masa	540,011
SMILES CO\C(=N\[C@@H](C)CNc1nccc(n1)c2cn(nc2c3cc(Cl)cc(NS(=O)(=O)C)c3F)C(C)C)\O
InChI InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1^Y Key:CMJCXYNUCSMDBY-ZDUSSCGKSA-N^Y

LGX818 je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 540,011 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	3
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	4,3
Rastvorljivost^[2] (logS, log(mol/L))	-7,1
Polarna površina^[3] (PSA, Å²)	152,0

^ 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.