SB-243,213

SB-243,213
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	200940-23-4^Y
ATC kod	None
PubChem	CID 443391
Hemijski podaci
Formula	C₂₂H₁₉F₃N₄O₂
Molarna masa	428,407
SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F
InChI InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)^Y Key:ZETBBVYSBABLHL-UHFFFAOYSA-N^Y

SB-243,213 je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 428,407 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	4,3
Rastvorljivost^[2] (logS, log(mol/L))	-6,4
Polarna površina^[3] (PSA, Å²)	67,3

^ 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.