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Saquinavir

CAT: 0013-GTR19167286-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19167286-02Size:1 ml x 10 mM (in DMSO)
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Description
Saquinavir (Ro 31-8959) is a small molecule HIV-1 protease inhibitor used as an antiretroviral agent. It is widely applied in biochemical research to study viral replication mechanisms and evaluate combination therapies in both cellular and animal models of HIV infection.
CAS Number
127779-20-8
Product Name Alternative
Ro 31-8959, SARS coronavirus, Saquinavir, SARS-CoV, SARSCoV, inhibit, Inhibitor, Human immunodeficiency virus, HIV, HIVProtease, HIV Protease
Field of Research
Cell Biology, Immunology & Inflammation, Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery, Protein Biochemistry, Signal Transduction
Purity
99.50% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (7.45 mM) ; DMSO:260 mg/mL (387.57 mM)
Smiles
CC (C) (C) NC (=O) C1CC2CCCCC2CN1CC (O) C (Cc1ccccc1) NC (=O) C (CC (N) =O) NC (=O) c1ccc2ccccc2n1
Molecular Formula
C38H50N6O5
Molecular Weight
670.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Saquinavir

Saquinavir is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N2(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine derivative.

CAS Number127779-20-8
PubChem CID441243
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
Molecular FormulaC38H50N6O5
Molecular Weight670.8
XLogP4.2
Topological Polar Surface Area167
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count49
Formal Charge0
Complexity1140
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O5/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/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)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N
Chemical Structure
2D Structure
2D structure of Saquinavir
CAS: 127779-20-8
CID: 441243
Formula: C38H50N6O5
MW: 670.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.8
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass670.38426872
Monoisotopic Mass670.38426872
Topological Polar Surface Area167 Ų
Heavy Atom Count49
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3790-50Saquinavir
A3791-25Saquinavir mesylate
CS-O-06952Saquinavir-d6
S0097-32Saquinavir, Mesylate
A11378-200Saquinavir 200mg
A11378-100Saquinavir 100mg

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