Tirilazad

Tirilazad

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	110101-66-1^Y
ATC kod	N07XX01 (WHO)
PubChem	CID 104903
ChemSpider	94673^Y
UNII	YD064E883I^Y
KEGG	D08606^Y
ChEMBL	CHEMBL1630578^Y
Sinonimi	(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Hemijski podaci
Formula	C38H52N6O2
Molarna masa	624,858
SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]2(C)[C@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8
InChI InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37-,38-/m1/s1^Y Key:RBKASMJPSJDQKY-XJGNPLNXSA-N^Y

Tirilazad je organsko jedinjenje, koje sadrži 38 atoma ugljenika i ima molekulsku masu od 624,858 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent[1] (ALogP)	6,5
Rastvorljivost[2] (logS, log(mol/L))	-6,4
Polarna površina[3] (PSA, Å^2)	72,9

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

• Tirilazad

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