Itrakonazol

Itrakonazol
Klinički podaci
Robne marke	Hyphanox, Itrizole, Oriconazole, Sporal
AHFS/Drugs.com	Monografija
Identifikatori
CAS broj	84625-61-6
ATC kod	J02AC02
PubChem	55283
DrugBank	DB01167
ChemSpider	49927
ChEBI	CHEBI:6076
ChEMBL	CHEMBL22587
Hemijski podaci
Formula	C35H38Cl2N8O4
Mol. masa	705,633
SMILES	eMolekuli&PubHem
InChI
	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1; Key: VHVPQPYKVGDNFY-ZPGVKDDISA-N
Fizički podaci
Tačka topljenja	166.2 °C (331 °F)
Farmakokinetičkipodaci
Poluvreme eliminacije	21 h
Farmakoinformacioni podaci
Trudnoća	?
Pravni status
Način primene	Oralno

Itrakonazoljeorgansko jedinjenje,koje sadrži 35atoma ugljenikai imamolekulsku masuod 705,633Da.^[5]^[6]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	0
Broj rotacionih veza	11
Particioni koeficijent^[7](ALogP)	6,4
Rastvorljivost^[8](logS,log(mol/L))	-7,8
Polarna površina^[9](PSA,Å²)	100,8

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
↑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
↑Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011).„DrugBank 3.0: a comprehensive resource for omics research on drugs”.Nucleic Acids Res.39(Database issue): D1035-41.DOI:10.1093/nar/gkq1126.PMC 3013709.PMID 21059682.edit
↑David S. Wishart, Craig Knox, An Chi Guo, Dean Cheng, Savita Shrivastava, Dan Tzur, Bijaya Gautam, and Murtaza Hassanali (2008).„DrugBank: a knowledgebase for drugs, drug actions and drug targets”.Nucleic Acids Res36(Database issue): D901-6.DOI:10.1093/nar/gkm958.PMC 2238889.PMID 18048412.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.edit
↑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.edit

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

Itraconazole

[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] 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

[5] Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011).„DrugBank 3.0: a comprehensive resource for omics research on drugs”.Nucleic Acids Res.39(Database issue): D1035-41.DOI:10.1093/nar/gkq1126.PMC 3013709.PMID 21059682.edit

[6] David S. Wishart, Craig Knox, An Chi Guo, Dean Cheng, Savita Shrivastava, Dan Tzur, Bijaya Gautam, and Murtaza Hassanali (2008).„DrugBank: a knowledgebase for drugs, drug actions and drug targets”.Nucleic Acids Res36(Database issue): D901-6.DOI:10.1093/nar/gkm958.PMC 2238889.PMID 18048412.edit

[7] 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.

[8] 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.edit

[9] 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.edit

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