Rubitekan

Rubitekan

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	91421-42-0^Y
ATC kod	none
PubChem	CID 11954380
UNII	H19C446XXB^Y
ChEMBL	CHEMBL77305^Y
Sinonimi	(19S)-19-ethyl-19-hydroxy-10-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,11.0^4,9.0^15,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Hemijski podaci
Formula	C20H15N3O6
Molarna masa	393,350
SMILES CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[N+](=O)[O-])C2=O
InChI InChI=1S/C20H15N3O6/c1-2-20(26)13-7-15-16-11(8-22(15)18(24)12(13)9-29-19(20)25)17(23(27)28)10-5-3-4-6-14(10)21-16/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1^Y Key:GXSOIDVPIMWEQT-FQEVSTJZSA-N^Y

Rubitekan je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 393,350 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent[1] (ALogP)	1,6
Rastvorljivost[2] (logS, log(mol/L))	-3,4
Polarna površina[3] (PSA, Å^2)	125,5

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

• Rubitecan