GR-113,808

GR-113,808
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	144625-51-4^Y
ATC kod	None
PubChem	CID 119376
Hemijski podaci
Formula	C₁₉H₂₇N₃O₄S
Molarna masa	393,500
SMILES Cn1cc(C(=O)OCC2CCN(CCNS(=O)(=O)C)CC2)c3ccccc13
InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3^Y Key:MOZPSIXKYJUTKI-UHFFFAOYSA-N^Y

GR-113,808 je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 393,500 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	1,9
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA, Å²)	89,0

^ 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.