Dirlotapid

Dirlotapid
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	481658-94-0^Y
ATCvet kod	QA08AB91 (WHO)
PubChem	CID 9917862
ChemSpider	8093509^Y
UNII	578H0RMP25^Y
KEGG	D03867^Y
ChEMBL	CHEMBL410414^Y
Hemijski podaci
Formula	C₄₀H₃₃F₃N₄O₃
Molarna masa	674,710
SMILES CN(Cc1ccccc1)C(=O)[C@@H](\N=C(/O)\c2cc3cc(NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F)ccc3n2C)c6ccccc6
InChI InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1^Y Key:TUOSYWCFRFNJBS-BHVANESWSA-N^Y

Dirlotapid je organsko jedinjenje, koje sadrži 40 atoma ugljenika i ima molekulsku masu od 674,710 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	8,3
Rastvorljivost^[2] (logS, log(mol/L))	-12,9
Polarna površina^[3] (PSA, Å²)	86,9

^ 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.