NESS-040C5

NESS-040C5
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	1445751-90-5^Y
ATC kod	none
Hemijski podaci
Formula	C₂₇H₃₃N₃OS
Molarna masa	447,635
SMILES CC(C)C1CCC(C)CC1NC(=O)c2nn(Cc3ccc(C)cc3)c4c2Cc5ccsc45
InChI InChI=1S/C27H33N3OS/c1-16(2)21-10-7-18(4)13-23(21)28-27(31)24-22-14-20-11-12-32-26(20)25(22)30(29-24)15-19-8-5-17(3)6-9-19/h5-6,8-9,11-12,16,18,21,23H,7,10,13-15H2,1-4H3,(H,28,31)^Y Key:WUNMBICZGWWVBY-UHFFFAOYSA-N^Y

NESS-040C5 je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 447,635 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	7,2
Rastvorljivost^[2] (logS, log(mol/L))	-8,9
Polarna površina^[3] (PSA, Å²)	75,2

^ 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.
^ 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.
^ 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.

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.