Alniditan

Alniditan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	155428-00-5^Y
ATC kod	none
PubChem	CID 66004
IUPHAR/BPS	117
ChemSpider	59396^Y
UNII	B57Z82EOGE^Y
KEGG	D02826^Y
ChEMBL	CHEMBL88240^Y
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^Y Key:QVSXOXCYXPQXMF-OAHLLOKOSA-N^Y

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, 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.