Saquinavir Mesylate

Category	HIV Protease
CAS	149845-06-7
Description	Saquinavir is an HIV Protease Inhibitor used in antiretroviral therapy. It inhibits both HIV-1 and HIV-2 proteases. Studies have also looked at saquinavir as a possible anti-cancer agent.

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Synonyms	Invirase; Ro 31-8959/003
IUPAC Name	(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;methanesulfonic acid
Molecular Weight	766.95
Molecular Formula	C39H54N6O8S
Canonical SMILES	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O
InChI	InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
InChIKey	IRHXGOXEBNJUSN-YOXDLBRISA-N
Boiling Point	1015°C at 760 mmHg
Melting Point	>230°C (dec.)
Flash Point	567.7°C
Purity	>98%
Solubility	In vitro: 10 mM in DMSO
Appearance	White solid
Application	HIV Protease Inhibitors
Storage	4°C, sealed storage, away from moisture * In solvent : -80°C, 6 months -20°C, 1 month (sealed storage, away from moisture)
Complexity	1230
Exact Mass	766.37238388
PSA	229.50000
Target	HIV; HIV Protease; Autophagy
Vapor Pressure	0mmHg at 25°C