Iguratimod

Iguratimod
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	123663-49-0^Y
ATC kod	None
PubChem	CID 124246
ChemSpider	110694^Y
Sinonimi	T-614
Hemijski podaci
Formula	C₁₇H₁₄N₂O₆S
Molarna masa	374,368
SMILES CS(=O)(=O)Nc1cc2OC=C(\N=C\O)C(=O)c2cc1Oc3ccccc3
InChI InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)^Y Key:ANMATWQYLIFGOK-UHFFFAOYSA-N^Y

Iguratimod je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 374,368 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	1,3
Rastvorljivost^[2] (logS, log(mol/L))	-4,1
Polarna površina^[3] (PSA, Å²)	122,7

^ 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.