Omekamtiv mekarbil

Omekamtiv mekarbil
Klinički podaci

Drugs.com	mecarbil.html Monografija
Identifikatori
CAS broj	873697-71-3^Y
ATC kod	None
PubChem	CID 11689883
ChemSpider	9864610^Y
Sinonimi	CK-1827452
Hemijski podaci
Formula	C₂₀H₂₄FN₅O₃
Molarna masa	401,435
SMILES COC(=O)N1CCN(Cc2cccc(N\C(=N\c3ccc(C)nc3)\O)c2F)CC1
InChI InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)^Y Key:RFUBTTPMWSKEIW-UHFFFAOYSA-N^Y

Omekamtiv mekarbil je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 401,435 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	2,5
Rastvorljivost^[2] (logS, log(mol/L))	-3,8
Polarna površina^[3] (PSA, Å²)	90,3

^ 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.