AL-34662

AL-34662

Klinički podaci
AHFS/Drugs.com	Monografija
Identifikatori
CAS broj	210580-75-9
ATC kod	nije dodeljen
ChemSpider[1]	21467821
ChEMBL[2]	CHEMBL371300^Y
Hemijski podaci
Formula	C10H13N3O
Mol. masa	191,230
SMILES	eMolekuli & PubHem
InChI InChI=1S/C10H13N3O/c1-7(11)6-13-10-4-9(14)3-2-8(10)5-12-13/h2-5,7,14H,6,11H2,1H3/t7-/m0/s1 Key: WBYHTZYHAFNBKW-ZETCQYMHSA-N^Y
Fizički podaci
Tačka topljenja	170 °C (338 °F)
Farmakoinformacioni podaci
Trudnoća	?
Pravni status

AL-34662 je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 191,230 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	2
Particioni koeficijent[3] (ALogP)	1,0
Rastvorljivost[4] (logS, log(mol/L))	-2,1
Polarna površina[5] (PSA, Å^2)	64,1

Reference

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 Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
2. 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 Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  edit
3. 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. A 102: 3762-3772. DOI:10.1021/jp980230o. 
4. 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. 
5. 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

• AL-34662