Elvitegravir

Elvitegravir
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	697761-98-1^Y
ATC kod	J05AX11 (WHO)
PubChem	CID 5277135
ChemSpider	4441060^Y
UNII	4GDQ854U53^Y
ChEBI	CHEBI:72289^Y
ChEMBL	CHEMBL204656^Y
Hemijski podaci
Formula	C₂₃H₂₃ClFNO₅
Molarna masa	447,884
SMILES COc1cc2N(C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C
InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1^Y Key:JUZYLCPPVHEVSV-LJQANCHMSA-N^Y

Elvitegravir je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 447,884 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,7
Rastvorljivost^[2] (logS, log(mol/L))	-6,0
Polarna površina^[3] (PSA, Å²)	87,1

^ 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.