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 分子式: C₃₆H₄₉N₅O₈S 分子量: 711.87 EC番号: 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

同義語

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-

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Human immunodeficiency virus type 1 protease inhibitor

注

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.

純度

≥98%

名前と識別子

パブケム・シド

504763836

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504763836

カノニカル・スマイル

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

異性体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

分子量

711.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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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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関連ターゲット（非人間）

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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作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive
• 引火点（°C）: 484.7℃
• 沸点（°C）: 877.9℃ at 760 mmHg
• 分子量: 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