Remdesivir - Moligand™, ≥98%(HPLC) , Replicase polyprotein 1ab inhibitor, CAS No.1809249-37-3, Replicase polyprotein 1ab inhibitor

CAS: 1809249-37-3 Cat. No.: R287694 Summenformel: C₂₇H₃₅N₆O₈P Molekulargewicht: 602.58 EG-Nummer: 852-825-8 PubChem CID: 121304016

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

compound 4b [PMID: 28124907] | SCHEMBL17712225 | GS5734 | GS-5734 | HB9521 | (2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl es

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

compound 4b [PMID: 28124907] | SCHEMBL17712225 | GS5734 | GS-5734 | HB9521 | (2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl es

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

Viral RNA-dependent RNA polymerase inhibitor (RdRp) and broad spectrum antiviral nucleotide prodrug. Metabolized to active form,GS 441524. Exhibits activity against a range of RNA virusesin vitro(EC50values are 0.019, 0.07, 0.07 - 0.34, 0.086 - 0.14, and

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Replicase polyprotein 1ab inhibitor

Reinheit

≥98%(HPLC)

Produkteigenschaften

• ALogP: 1.9

Namen und Kennungen

• Pubchem Sid: 504772943
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772943
• Kanonisches Lächeln: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• InChIKey: RWWYLEGWBNMMLJ-YSOARWBDSA-N
• INCHI: 1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
• Isomere SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
• PubChem CID: 121304016
• Molekulargewicht: 602.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 esters
• Alternative Parents: C-glycosyl compounds Alanine and derivatives Pentoses Pyrrolo[2,1-f][1,2,4]triazines Phosphoric diester monoamides Phenoxy compounds Substituted pyrroles Organic phosphoramides Imidolactams 1,2,4-triazines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Carboxylic acid esters 1,2-diols Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Glycosyl compound - C-glycosyl compound - Pentose monosaccharide - Pyrrolo[2,1-f][1,2,4]triazine - Phenoxy compound - Phosphoric diester monoamide - 1,2,4-triazine - Imidolactam - Organic phosphoric acid amide - Benzenoid - Triazine - Substituted pyrrole - Phosphoric acid ester - Organic phosphoric acid derivative - Monosaccharide - Monocyclic benzene moiety - Heteroaromatic compound - Tetrahydrofuran - Pyrrole - Secondary alcohol - Carboxylic acid ester - 1,2-diol - Oxacycle - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

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

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Caco-2 (12174 Activities)

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Calu-3 (339 Activities)

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HCT-8 (3484 Activities)

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Huh-7 (12904 Activities)

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MRC5 (9203 Activities)

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MT4 (17854 Activities)

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A549 (127892 Activities)

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HEL 299 (144 Activities)

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HEp-2 (3859 Activities)

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HepG2 (196354 Activities)

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Macrophage cell line (190 Activities)

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HeLa (62764 Activities)

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PBMC (10003 Activities)

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HEK-293T (167025 Activities)

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16HBE14o- (68 Activities)

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Human orthopneumovirus (392 Activities)

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Influenza B virus (2113 Activities)

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Sindbis virus (1599 Activities)

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Yellow fever virus (1530 Activities)

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Hepatitis C virus (23859 Activities)

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Murine hepatitis virus (113 Activities)

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Influenza A virus (11224 Activities)

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Respiratory syncytial virus (3434 Activities)

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BHK-21 (725 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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Human coronavirus 229E (235 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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dengue virus type 2 (2400 Activities)

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Brain (1 Activities)

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Plasma (328 Activities)

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Lassa virus (234 Activities)

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Nipah virus (19 Activities)

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Vero 76 (245 Activities)

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Middle East respiratory syndrome-related coronavirus (220 Activities)

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Zika virus (1028 Activities)

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SARS-CoV-2 (38078 Activities)

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SARS-CoV (424 Activities)

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Vero C1008 (1716 Activities)

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Ebolavirus (617 Activities)

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Junin virus (193 Activities)

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NS5 (58 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 60.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 12.05, Max Conc. mM: 20
• Molekulargewicht: 602.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 14
• Exact Mass: 602.225 Da
• Monoisotopic Mass: 602.225 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 1

Referenzen

1. Yun-Lu Xu, Xue-Jian Li, Wei Cai, Wen-Ying Yu, Jing Chen, Qin Lee, Yong-Jun Choi, Fang Wu, Ying-Jun Lou, Hua-Zhong Ying, Chen-Huan Yu, Qiao-Feng Wu.  (2024)  Diosmetin-7-O-β-D-glucopyranoside from Pogostemonis Herba alleviated SARS-CoV-2-induced pneumonia by reshaping macrophage polarization and limiting viral replication.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:39182703] [10.1016/j.jep.2024.118704]

2. Dong Huijun, Pan Zihang, Jiao Pengtao, Ye Fei, Peng Qi, Yu Yanying, Lai Xinyuan, Li Huan, Guan Zhao, Deng Juan, Shen Tao, Tan Wenjie, Shi Yi, Ding Qiang, Luo Jianyuan, Li Tong, Zhuang Hui, Xiang Kuanhui.  (2025)  Vesicle-associated membrane protein 5 is an intrinsic defense factor for embryonic stem cells against coronaviruses.  Nature Communications,  16  (1): (1-20).  [PMID:40624080] [10.1038/s41467-025-61655-8]

3. Chen Zhu, Kun Fu, Hu Wen, Guangqi Chen, Henggui Zhang.  (2026)  Electrophysiological and Molecular Features of Remdesivir-Induced Cardiac Toxicity in Male and Female Guinea Pigs.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  27  (8): (3685).  [PMID:42074328] [10.3390/ijms27083685]