Ro48-8684

Ro48-8684
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 9866317
Hemijski podaci
Formula	C₂₂H₂₆FN₅O₂
Molarna masa	411,473
SMILES CCCN(CCC)Cc1oc(nc1)c2ncn3c2CN(C)C(=O)c4cc(F)ccc34
InChI InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3^Y Key:YKKLHEHNUYCLQQ-UHFFFAOYSA-N^Y

Ro48-8684 je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 411,473 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	3,1
Rastvorljivost^[2] (logS, log(mol/L))	-5,2
Polarna površina^[3] (PSA, Å²)	67,4

^ 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.