LCZ696

LCZ696
Klinički podaci


Drugs.com	Monografija
Identifikatori
ATC kod	none
PubChem	CID 24755604
Hemijski podaci
Formula	C₄₈H₅₇N₆Na₃O₉
Molarna masa	930,970
SMILES O.[Na+].[Na+].[Na+].CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nnn[n-]3)[C@@H](C(C)C)C(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](Cc4ccc(cc4)c5ccccc5)NC(=O)CCC(=O)[O-]
InChI InChI=1S/C24H29N5O3.C24H29NO5.3Na.H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;1H2/q;;3*+1;/p-3/t22-;17-,21+;;;;/m01..../s1^Y Key:UOLUPHRXIRFONO-JOYYXRJNSA-K^Y

LCZ696 je organsko jedinjenje, koje sadrži 48 atoma ugljenika i ima molekulsku masu od 930,970 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	13
Broj donora vodonika	2
Broj rotacionih veza	22
Particioni koeficijent^[1] (ALogP)	4,3
Rastvorljivost^[2] (logS, log(mol/L))	-13,5
Polarna površina^[3] (PSA, Å²)	434,5

^ 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.