BMS-470,539

BMS-470,539
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	457893-92-4^Y
ATC kod	None
ChemSpider	26232155^Y
Hemijski podaci
Formula	C₃₂H₄₃Cl₂N₅O₄
Molarna masa	632,621
SMILES Cl.Cl.CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc2ccc(OC)cc2)\N=C(/O)\[C@@H](N)Cc3cncn3C)c4ccccc4
InChI InChI=1S/C32H41N5O4.2ClH/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2;;/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39);2*1H/t27-,28+;;/m0../s1^Y Key:DUAOBJHRUKFKIH-YDVFRNEYSA-N^Y

BMS-470,539 je organsko jedinjenje, koje sadrži 32 atoma ugljenika i ima molekulsku masu od 632,621 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	12
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-7,1
Polarna površina^[3] (PSA, Å²)	123,0

^ 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.