Ro15-4513

Ro15-4513
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	91917-65-6^Y
ATC kod	None
PubChem	CID 5081
ChemSpider	4903^Y
ChEMBL	CHEMBL6597^Y
Hemijski podaci
Formula	C₁₅H₁₄N₆O₃
Molarna masa	326,310
SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3^Y Key:CFSOJZTUTOQNIA-UHFFFAOYSA-N^Y

Ro15-4513 je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 326,310 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,1
Rastvorljivost^[2] (logS, log(mol/L))	-2,5
Polarna površina^[3] (PSA, Å²)	114,2

^ 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.