Abafungin

Abafungin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	129639-79-8^Y
ATC kod	none
PubChem	CID 159326
ChemSpider	140124^Y
UNII	11DI31LWXF^Y
ChEBI	CHEBI:76005^Y
Hemijski podaci
Formula	C₂₁H₂₂N₄OS
Molarna masa	378,491
SMILES Cc1ccc(Oc2ccccc2c3csc(NC4=NCCCN4)n3)c(C)c1
InChI InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)^Y Key:TYBHXIFFPVFXQW-UHFFFAOYSA-N^Y

Abafungin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 378,491 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	4,6
Rastvorljivost^[2] (logS, log(mol/L))	-6,9
Polarna površina^[3] (PSA, Å²)	86,8

^ 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.