Alniditan

Alniditan
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	155428-00-5
ATC kod	none
PubChem	CID 66004
IUPHAR/BPS	117
ChemSpider	59396
UNII	B57Z82EOGE
KEGG	D02826
ChEMBL	CHEMBL88240
Hemijski podaci
Formula	C17H26N4O
Molarna masa	302,415
	SMILES C(CNC[C@H]1CCc2ccccc2O1)CN=C3NCCCN3; ;
	InChI InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1 ; Key:QVSXOXCYXPQXMF-OAHLLOKOSA-N ;

Alniditan je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 302,415 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	3
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	1,4
Rastvorljivost^[2] (logS, log(mol/L))	-4,2
Polarna površina^[3] (PSA, Å²)	57,7

^ Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”. The Journal of Physical Chemistry A. 102 (21): 3762—3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o.
^ Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Journal of Chemical Information and Computer Sciences. 41 (6): 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”. Journal of Medicinal Chemistry. 43 (20): 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.