Indinavir sulfate - ≥98% , Human immunodeficiency virus type 1 protease inhibitor, CAS No.157810-81-6, Human immunodeficiency virus type 1 protease inhibitor

CAS: 157810-81-6 Cat. No.: I303016 Molecular Weight: 711.87 EC Number: 682-418-9 PubChem CID: 5462355

GRADE & PURITY ≥98%

Synonyms

Indinavir, Sulfate (1:1) | Indinivar sulphate | L-735524 | MLS006010223 | Crixivan | CCG-100982 | D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Indinavir, Sulfate (1:1) | Indinivar sulphate | L-735524 | MLS006010223 | Crixivan | CCG-100982 | D-erythro-Pentonamide, 2, 3, 5-trideoxy-N-[(1S, 2R)-2, 3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1, 1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Hydroxyaminopentane amide antiretroviral protease inhibitor. Inhibits HIV-1 protease and suppresses HIV replication in vivo. Induces glutathione export from astrocytes. Orally active.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 protease inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763836
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763836
• Canonical Smiles: CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;sulfuric acid
• InChIKey: NUBQKPWHXMGDLP-BDEHJDMKSA-N
• INCHI: 1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
• Isomeric SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O
• PubChem CID: 5462355
• Molecular Weight: 711.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Indanes Piperazine carboxamides Aralkylamines N-alkylpiperazines Organic sulfuric acids N-acyl amines Benzene and substituted derivatives Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides 1,2-aminoalcohols Trialkylamines Secondary alcohols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Indane - Piperazine-2-carboxamide - Sulfuric acid - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - 1,4-diazinane - Fatty amide - N-acyl-amine - Piperazine - Pyridine - Benzenoid - Fatty acyl - Heteroaromatic compound - Organic sulfuric acid or derivatives - Secondary carboxylic acid amide - Secondary alcohol - 1,2-aminoalcohol - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: azaheterocycle sulfate salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

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Caco-2 (12174 Activities)

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CEM-SS (2428 Activities)

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MT4 (17854 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human T-cell leukemia virus type I (114 Activities)

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HIV-1 M:B_Lai (5 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°C): 484.7℃
• Boil Point(°C): 877.9℃ at 760 mmHg
• Molecular Weight: 711.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 711.33 Da
• Monoisotopic Mass: 711.33 Da
• Topological Polar Surface Area: 201.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3