Aklarubicin

Aklarubicin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	57576-44-0^Y
ATC kod	L01DB04 (WHO)
PubChem	CID 42474
ChemSpider	1931^Y
UNII	74KXF8I502^Y
KEGG	D02756^Y
ChEBI	CHEBI:74619^Y
ChEMBL	CHEMBL1697719^Y
Hemijski podaci
Formula	C₄₂H₅₃NO₁₅
Molarna masa	811,868
SMILES CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC
InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3^Y Key:USZYSDMBJDPRIF-UHFFFAOYSA-N^Y

Aklarubicin je organsko jedinjenje, koje sadrži 42 atoma ugljenika i ima molekulsku masu od 811,868 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	16
Broj donora vodonika	4
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	2,7
Rastvorljivost^[2] (logS, log(mol/L))	-4,7
Polarna površina^[3] (PSA, Å²)	217,0

^ 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.