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

CAS: 1809249-37-3 Cat. No.: R287694 Molecular Weight: 602.58 EC Number: 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

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Replicase polyprotein 1ab inhibitor

Purity

≥98%(HPLC)

Product Properties

• ALogP: 1.9

Names and Identifiers

• Pubchem Sid: 504772943
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772943
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 602.58

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 esters

• 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 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
• Description: 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Calu-3 (339 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-8 (3484 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Huh-7 (12904 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MRC5 (9203 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MT4 (17854 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEL 299 (144 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEp-2 (3859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Macrophage cell line (190 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PBMC (10003 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

16HBE14o- (68 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Human orthopneumovirus (392 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Influenza B virus (2113 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sindbis virus (1599 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Yellow fever virus (1530 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Murine hepatitis virus (113 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Influenza A virus (11224 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Respiratory syncytial virus (3434 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BHK-21 (725 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDCK (10148 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vero (26788 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human coronavirus 229E (235 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

dengue virus type 2 (2400 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brain (1 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lassa virus (234 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nipah virus (19 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vero 76 (245 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Middle East respiratory syndrome-related coronavirus (220 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zika virus (1028 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV (424 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vero C1008 (1716 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ebolavirus (617 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Junin virus (193 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS5 (58 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 60.26, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 12.05, Max Conc. mM: 20
• Molecular Weight: 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

References

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:] [10.3390/ijms27083685]