Ro48-6791

Ro48-6791

Klinički podaci
Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 9953485
Hemijski podaci
Formula	C21H25FN6O2
Molarna masa	412,461
SMILES CCCN(CCC)Cc1onc(n1)c2ncn3c2CN(C)C(=O)c4cc(F)ccc34
InChI InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3^Y Key:NOQIYRGMEFBZTI-UHFFFAOYSA-N^Y

Ro48-6791 je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 412,461 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	7
Particioni koeficijent[1] (ALogP)	2,8
Rastvorljivost[2] (logS, log(mol/L))	-4,7
Polarna površina[3] (PSA, Å^2)	80,3

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

• Ro48-6791