Pagoklon

Pagoklon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	133737-32-3^Y
ATC kod	none
PubChem	CID 131664
ChemSpider	116335^Y
UNII	38VAG2SA33^Y
Hemijski podaci
Formula	C₂₃H₂₂ClN₃O₂
Molarna masa	407,893
SMILES CC(C)CCC(=O)CC1N(C(=O)c2ccccc12)c3ccc4ccc(Cl)nc4n3
InChI InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3^Y Key:HIUPRQPBWVEQJJ-UHFFFAOYSA-N^Y

Pagoklon je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 407,893 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,9
Rastvorljivost^[2] (logS, log(mol/L))	-6,4
Polarna površina^[3] (PSA, Å²)	63,2

^ 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.