CP-1414S

CP-1414S

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	36975-99-2^Y
ATC kod	none
PubChem	CID 37594
ChemSpider	34483^Y
Hemijski podaci
Formula	C15H12N4O3
Molarna masa	296,281
SMILES [O-][N+](=O)c1ccc2NC(=N)CC(=O)N(c3ccccc3)c2c1
InChI InChI=1S/C15H12N4O3/c16-14-9-15(20)18(10-4-2-1-3-5-10)13-8-11(19(21)22)6-7-12(13)17-14/h1-8H,9H2,(H2,16,17)^Y Key:MBSVPZTUXNRICW-UHFFFAOYSA-N^Y

CP-1414S je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 296,281 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	2
Particioni koeficijent[1] (ALogP)	1,8
Rastvorljivost[2] (logS, log(mol/L))	-2,7
Polarna površina[3] (PSA, Å^2)	102,0

Reference

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. 
2. 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. 
3. 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. 

Literatura

• 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. 

Spoljašnje veze

• CP-1414S