Ganireliks

Ganireliks

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	129311-55-3^Y
ATC kod	H01CC01 (WHO)
PubChem	CID 16186319
ChemSpider	16736620^Y
UNII	IX503L9WN0^Y
KEGG	D08010^Y
ChEMBL	CHEMBL1251^Y
Hemijski podaci
Formula	C80H113ClN18O13
Molarna masa	1570,319
SMILES CCN\C(=N/CC)\NCCCC[C@@H](\N=C(/O)\[C@H](Cc1ccc(O)cc1)\N=C(/O)\[C@H](CO)\N=C(/O)\[C@@H](Cc2cccnc2)\N=C(/O)\[C@@H](Cc3ccc(Cl)cc3)\N=C(/O)\[C@@H](Cc4cccc5ccccc45)\N=C(/C)\O)\C(=N\[C@@H](CC(C)C)\C(=N\[C@@H](CCCCN\C(=N\CC)\NCC)C(=O)N6CCC[C@H]6\C(=N\[C@H](C)C(=N)O)\O)\O)\O
InChI InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-39-17-15-27-60(70(104)94-62(42-49(5)6)71(105)93-61(28-16-18-40-89-80(86-11-3)87-12-4)78(112)99-41-21-29-68(99)77(111)90-50(7)69(82)103)92-72(106)63(44-53-32-36-58(102)37-33-53)97-76(110)67(48-100)98-74(108)65(45-54-22-20-38-83-47-54)96-73(107)64(43-52-30-34-57(81)35-31-52)95-75(109)66(91-51(8)101)46-56-25-19-24-55-23-13-14-26-59(55)56/h13-14,19-20,22-26,30-38,47,49-50,60-68,100,102H,9-12,15-18,21,27-29,39-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,106)(H,93,105)(H,94,104)(H,95,109)(H,96,107)(H,97,110)(H,98,108)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63+,64-,65-,66-,67+,68+/m1/s1^Y Key:BJQRBVMMHKUPPY-YYXZGPOZSA-N^Y

Ganireliks je organsko jedinjenje, koje sadrži 80 atoma ugljenika i ima molekulsku masu od 1570,319 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	30
Broj donora vodonika	17
Broj rotacionih veza	48
Particioni koeficijent[1] (ALogP)	10,3
Rastvorljivost[2] (logS, log(mol/L))	-20,3
Polarna površina[3] (PSA, Å^2)	483,9

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

• Ganirelix

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