NESS-0327 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

NESS-0327

NESS-0327
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 10435654
Hemijski podaci
Formula	C₂₄H₂₃Cl₃N₄O
Molarna masa	489,825
SMILES Clc1ccc(c(Cl)c1)n2nc(C(=O)NN3CCCCC3)c4CCCc5cc(Cl)ccc5c24
InChI InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)^Y Key:NCXBPZJQQSNIRA-UHFFFAOYSA-N^Y

NESS-0327 je organsko jedinjenje, koje sadrži 24 atoma ugljenika i ima molekulsku masu od 489,825 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	7,2
Rastvorljivost^[2] (logS, log(mol/L))	-8,6
Polarna površina^[3] (PSA, Å²)	50,2

^ 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.