Histrelin

Histrelin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	76712-82-8^Y
ATC kod	L02AE05 (WHO)
PubChem	CID 25077993
ChemSpider	10482012^Y
UNII	H50H3S3W74^Y
KEGG	D02369^Y
ChEMBL	CHEMBL1201255^Y
Hemijski podaci
Formula	C66H86N18O12
Molarna masa	1323,502
SMILES CC\N=C(/O)\[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)\N=C(/O)\[C@H](CC(C)C)\N=C(/O)\[C@@H](Cc2cn(Cc3ccccc3)cn2)\N=C(/O)\[C@H](Cc4ccc(O)cc4)\N=C(/O)\[C@H](CO)\N=C(/O)\[C@H](Cc5c[nH]c6ccccc56)\N=C(/O)\[C@H](Cc7cnc[nH]7)\N=C(/O)\[C@@H]8CCC(=N8)O
InChI InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1^Y Key:HHXHVIJIIXKSOE-QILQGKCVSA-N^Y

Histrelin je organsko jedinjenje, koje sadrži 66 atoma ugljenika i ima molekulsku masu od 1323,502 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	24
Broj donora vodonika	16
Broj rotacionih veza	35
Particioni koeficijent[1] (ALogP)	5,6
Rastvorljivost[2] (logS, log(mol/L))	-14,0
Polarna površina[3] (PSA, Å^2)	478,3

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

• Histrelin

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