Surugatoksin

Surugatoksin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	40957-92-4^Y
ATC kod	None
PubChem	CID 3034617
ChemSpider	10472966^Y
Hemijski podaci
Formula	C₂₅H₂₆BrN₅O₁₃
Molarna masa	684,404
SMILES CC1(O)C(=O)N2C3=C(NCC2(O)C(C(=O)OC4C(O)C(O)C(O)C(O)C4O)C15C(=O)Nc6cc(Br)ccc56)NC(=O)NC3=O
InChI InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,10-16,32-36,42-43H,5H2,1H3,(H,28,39)(H3,27,29,30,37,41)^Y Key:BYUCWVNHAZPTMA-UHFFFAOYSA-N^Y

Surugatoksin je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 684,404 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	11
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	-4,4
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA, Å²)	287,6

^ 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.