Kleboprid

Kleboprid
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	55905-53-8^Y
ATC kod	A03FA06 (WHO)
PubChem	CID 2780
ChemSpider	2678^Y
UNII	I0A84520Y9^Y
KEGG	D03534^Y
ChEMBL	CHEMBL325109^Y
Hemijski podaci
Formula	C₂₀H₂₄ClN₃O₂
Molarna masa	373,876
SMILES COc1cc(N)c(Cl)cc1\C(=N\C2CCN(Cc3ccccc3)CC2)\O
InChI InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)^Y Key:BVPWJMCABCPUQY-UHFFFAOYSA-N^Y

Kleboprid je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 373,876 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	3,3
Rastvorljivost^[2] (logS, log(mol/L))	-5,3
Polarna površina^[3] (PSA, Å²)	71,1

^ 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.