LASSBio-881 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

LASSBio-881

LASSBio-881
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 16721055
Hemijski podaci
Formula	C₂₃H₂₇N₃O₆
Molarna masa	441,477
SMILES CC(C)(C)c1cc(\C=N\NC(=O)c2cc3OCOc3cc2[N+](=O)[O-])cc(c1O)C(C)(C)C
InChI InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+^Y Key:XEYZVZBNMMRXSN-BHGWPJFGSA-N^Y

LASSBio-881 je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 441,477 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,9
Rastvorljivost^[2] (logS, log(mol/L))	-7,1
Polarna površina^[3] (PSA, Å²)	126,0

^ 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.