Tecovirimat - 10mM in DMSO , Envelope phospholipase F13 (p37) inhibitor, CAS No.869572-92-9, Envelope phospholipase F13 (p37) inhibitor

CAS: 869572-92-9 Cat. No.: T426515 Molecular Weight: 376.33 EC Number: 188-175-0 PubChem CID: 16124688

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS030260536 | MFCD29047086 | Benzamide, N-[(3aR,4R,4aR,5aS,6S,6aS)-3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl]-4-(trifluoromethyl)-, rel- | SIGA-246 | J05AX24 | SCHEMBL2360460 | 4-trifluoromethyl-N-(3,3a,4,4a,5,5a,6,

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Tecovirimat Tecovirimat (Arestvyr, SIGA-246, ST-246, TPOXX) is an antiviral that inhibits the egress of orthopoxviruses by targeting viral p37 protein orthologs . Tecovirimat is developed for the treatment of smallpox infection.

Targets

p37 protein ortholog

Specifications

Synonyms

AKOS030260536 | MFCD29047086 | Benzamide, N-[(3aR, 4R, 4aR, 5aS, 6S, 6aS)-3, 3a, 4, 4a, 5, 5a, 6, 6a-octahydro-1, 3-dioxo-4, 6-ethenocycloprop[f]isoindol-2(1H)-yl]-4-(trifluoromethyl)-, rel- | SIGA-246 | J05AX24 | SCHEMBL2360460 | 4-trifluoromethyl-N-(3, 3a, 4, 4a, 5, 5a, 6,

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Tecovirimat (Arestvyr, SIGA-246, ST-246, TPOXX) is an antiviral that inhibits the egress of orthopoxviruses by targeting viral p37 protein orthologs. Tecovirimat is developed for the treatment of smallpox infection.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Mechanism of action

Envelope phospholipase F13 (p37) inhibitor

Product Properties

• ALogP: 2.018
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F
• IUPAC Name: N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
• InChIKey: CSKDFZIMJXRJGH-VWLPUNTISA-N
• INCHI: 1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+
• Isomeric SMILES: C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F
• PubChem CID: 16124688
• Molecular Weight: 376.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Trifluoromethylbenzenes Benzoic acids and derivatives Benzoyl derivatives Pyrrolidine-2-ones Dicarboximides Lactams Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Isoindolone - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Dicarboximide - Carboxylic acid hydrazide - Lactam - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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)

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HFF (3142 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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

Monkeypox virus (80 Activities)

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Mus musculus (284745 Activities)

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Cowpox virus (428 Activities)

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Vaccinia virus (4609 Activities)

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Variola virus (134 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Vero (26788 Activities)

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Cynomolgus monkey (4946 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Camelpox virus (273 Activities)

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Ectromelia virus Moscow (12 Activities)

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Vaccinia virus WR (86 Activities)

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8238086 Cytochrome P450 (0 Activities)

Discover Target: 8238086

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OPG057 Envelope phospholipase F13 (p37) (19 Activities)

Discover Target: OPG057

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

SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 75
• DMSO(mM) Max Solubility: 199.293173544496
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 376.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 376.103 Da
• Monoisotopic Mass: 376.103 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 705.000
• 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