Ivabradin

Ivabradin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	155974-00-8^Y
ATC kod	C01EB17 (WHO)
PubChem	CID 132999
IUPHAR/BPS	2357
ChemSpider	117373^Y
UNII	3H48L0LPZQ^Y
KEGG	D07165^Y
ChEMBL	CHEMBL471737^Y
Hemijski podaci
Formula	C₂₇H₃₆N₂O₅
Molarna masa	468,585
SMILES COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC
InChI InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1^Y Key:ACRHBAYQBXXRTO-OAQYLSRUSA-N^Y

Ivabradin je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 468,585 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	0
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	3,4
Rastvorljivost^[2] (logS, log(mol/L))	-5,5
Polarna površina^[3] (PSA, Å²)	60,5

^ 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.