Vinflunin

Vinflunin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	162652-95-1^Y
ATC kod	L01CA05 (WHO)
PubChem	CID 6918295
UNII	5BF646324K^Y
ChEMBL	CHEMBL510329^Y
Hemijski podaci
Formula	C₄₅H₅₄F₂N₄O₈
Molarna masa	816,929
SMILES CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)c(cc45)[C@]6(C[C@H]7C[C@H](CN(C7)Cc8c6[nH]c9ccccc89)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(=O)C)C(=O)OC
InChI InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1^Y Key:NMDYYWFGPIMTKO-HBVLKOHWSA-N^Y

Vinflunin je organsko jedinjenje, koje sadrži 45 atoma ugljenika i ima molekulsku masu od 816,929 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	11
Broj donora vodonika	2
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	5,0
Rastvorljivost^[2] (logS, log(mol/L))	-7,6
Polarna površina^[3] (PSA, Å²)	133,9

^ 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.