Ablukast

Ablukast
Klinički podaci
AHFS/Drugs.com	Monografija
Identifikatori
CAS broj	96566-25-5
ATC kod	nije dodeljen
PubChem	57109
ChemSpider	51496
UNII	000TKM5BBQ
KEGG	D02739
ChEMBL	CHEMBL22016
Hemijski podaci
Formula	C28H34O8
Mol. masa	498,565
SMILES	eMolekuli&PubHem
InChI
	InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33); Key: FGGYJWZYDAROFF-UHFFFAOYSA-N
Farmakoinformacioni podaci
Trudnoća	?
Pravni status

Ablukastjeorgansko jedinjenje,koje sadrži 28atoma ugljenikai imamolekulsku masuod 498,565Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	2
Broj rotacionih veza	13
Particioni koeficijent^[6](ALogP)	5,3
Rastvorljivost^[7](logS,log(mol/L))	-6,7
Polarna površina^[8](PSA,Å²)	119,4

Reference

↑Li Q, Cheng T, Wang Y, Bryant SH (2010).„PubChem as a public resource for drug discovery.”.Drug Discov Today15(23-24): 1052-7.DOI:10.1016/j.drudis.2010.10.003.PMID 20970519.edit
↑Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”.Annual Reports in Computational Chemistry4:217-241.DOI:10.1016/S1574-1400(08)00012-1.
↑Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010).„Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”.J Cheminform2(1): 3.DOI:10.1186/1758-2946-2-3.PMID 20331846.edit
↑Joanne Wixon, Douglas Kell (2000).„Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG”.Yeast17(1): 48–55.DOI:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H.
↑Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”.Nucleic Acids Res40(Database issue): D1100-7.DOI:10.1093/nar/gkr777.PMID 21948594.edit
↑Ghose, A.K., Viswanadhan V.N., and 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. A102:3762-3772.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.DOI:10.1021/ci000392t.PMID 11749573.
↑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.DOI:10.1021/jm000942e.PMID 11020286.

Literatura

Hardman JG, Limbird LE, Gilman AG. (2001).Goodman & Gilman's The Pharmacological Basis of Therapeutics(10 izd.). New York: McGraw-Hill.DOI:10.1036/0071422803.ISBN 0-07-135469-7.
Thomas L. Lemke, David A. Williams, ur. (2007).Foye's Principles of Medicinal Chemistry(6 izd.). Baltimore: Lippincott Willams & Wilkins.ISBN 0-7817-6879-9.

Spoljašnje veze

	Portal Medicina
	Portal Hemija

Ablukast

[1] Li Q, Cheng T, Wang Y, Bryant SH (2010).„PubChem as a public resource for drug discovery.”.Drug Discov Today15(23-24): 1052-7.DOI:10.1016/j.drudis.2010.10.003.PMID 20970519.edit

[2] Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”.Annual Reports in Computational Chemistry4:217-241.DOI:10.1016/S1574-1400(08)00012-1.

[3] Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010).„Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”.J Cheminform2(1): 3.DOI:10.1186/1758-2946-2-3.PMID 20331846.edit

[4] Joanne Wixon, Douglas Kell (2000).„Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG”.Yeast17(1): 48–55.DOI:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H.

[5] Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”.Nucleic Acids Res40(Database issue): D1100-7.DOI:10.1093/nar/gkr777.PMID 21948594.edit

[6] Ghose, A.K., Viswanadhan V.N., and 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. A102:3762-3772.DOI:10.1021/jp980230o.

[7] 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.DOI:10.1021/ci000392t.PMID 11749573.

[8] 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.DOI:10.1021/jm000942e.PMID 11020286.

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