Bevirimat

Bevirimat
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	174022-42-5^Y
ATC kod	none
PubChem	CID 457928
ChemSpider	403003^Y
UNII	S125DW66N8^Y
ChEMBL	CHEMBL404519^Y
Sinonimi	PA-457, 3-O-(3',3'-dimethylsuccinyl)- betulinic acid
Hemijski podaci
Formula	C₃₆H₅₆O₆
Molarna masa	584,826
SMILES CC(=C)[C@@H]1CC[C@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]12)C(=O)O
InChI InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33+,34-,35-,36+/m0/s1^Y Key:YJEJKUQEXFSVCJ-BPINXXCBSA-N^Y

Bevirimat je organsko jedinjenje, koje sadrži 36 atoma ugljenika i ima molekulsku masu od 584,826 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	7,7
Rastvorljivost^[2] (logS, log(mol/L))	-10,0
Polarna površina^[3] (PSA, Å²)	100,9

^ 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.