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· · COA & SDS available for every product · Same-day shipping on in-stock items Ensitrelvir - Moligand™, ≥98% , CAS No.2647530-73-0
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98% Synonyms
2647530-73-0 | UNII-PX665RAA3H | Ensitrelvir [WHO-DD] | AT32299 | ENSITRELVIR [USAN] | bioRxiv20220126.477782, S-217622 | GLXC-25352 | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]met
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Why this grade Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview
Ensitrelvir (S-217622) is an active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM).
Specifications Synonyms
2647530-73-0 | UNII-PX665RAA3H | Ensitrelvir [WHO-DD] | AT32299 | ENSITRELVIR [USAN] | bioRxiv20220126.477782, S-217622 | GLXC-25352 | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1, 2, 4-triazol-3-yl)methyl]-1-[[2, 4, 5-tris(fluoranyl)phenyl]met
Specifications & Purity
Moligand™, ≥98%
Names and Identifiers Pubchem Sid 528764405 Canonical Smiles Clc1c(cc2cn(nc2c1)C)/N=c/1\[nH]c(=O)n(c(=O)n1Cc1c(cc(c(c1)F)F)F)Cc1nn(cn1)C IUPAC Name (6E)-6-[(6-chloro-2-methyl-2H-indazol-5-yl)imino]-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione InChIKey QMPBBNUOBOFBFS-UHFFFAOYSA-N INCHI 1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36) Isomeric SMILES CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C Alternate CAS 2757470-18-9 PubChem CID 162533924 Molecular Weight 531.88
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Benzopyrazoles Subclass Indazoles Intermediate Tree Nodes Not available Direct Parent Indazoles Alternative Parents Triazinones Fluorobenzenes 1,3,5-triazines 1,3,5-triazinanes Heteroaromatic compounds Azoles Ureas Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Benzopyrazole - Triazinone - Halobenzene - Fluorobenzene - 1,3,5-triazine - Benzenoid - Triazine - Triazinane - Monocyclic benzene moiety - 1,3,5-triazinane - Heteroaromatic compound - Azole - Urea - Carbonic acid derivative - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 531.900 g/mol XLogP3 2.500 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8 Rotatable Bond Count 6 Exact Mass 531.115 Da Monoisotopic Mass 531.115 Da Topological Polar Surface Area 114.000 Ų Heavy Atom Count 37 Formal Charge 0 Complexity 919.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 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
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