Baloxavir marboxil - Moligand™, ≥97% , Polymerase acidic protein inhibitor, CAS No.1985606-14-1, Polymerase acidic protein inhibitor

CAS: 1985606-14-1 Cat. No.: B413378 Molecular Weight: 571.55 EC Number: 862-996-0

GRADE & PURITY Moligand™, ≥97%

Synonyms

F0001-1475 | S033188 | S-033188 | {[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxy}methyl methyl carbonate | baloxavir

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Baloxavir marboxil Baloxavir marboxil, a cap-endonuclease inhibitor, is an antiviral drug.

In vivo

Single-dose oral baloxavir marboxil is well tolerated, had a favorable safety profile, and has favorable pharmacokinetic characteristics, including a long half-life, supporting single oral dosing. In nonclinical studies, baloxavir marboxil is a prodrug and is converted to an active form, baloxavir acid, by hydrolysis. After single oral administration in rats and monkeys, plasma concentrations of baloxavir marboxil are below the lower limit of quantification (LLOQ) at all sampling points, and area under the plasma concentration-time curve of baloxavir acid increased dose proportionally. The major excretion route of radioactivity is via fecal excretion, whereas urinary excretion was low in rats and monkeys. Baloxavir marboxil has shown therapeutic activity in preclinical models of influenza A and B virus infections, including strains resistant to current antiviral agents. In murine models of seasonal influenza and avian influenza A(H5N1) or A(H7N9), orally administered baloxavir is associated with rapid reductions in pulmonary viral loads and decreased mortality.

Specifications

Synonyms

F0001-1475 | S033188 | S-033188 | {[(3R)-2-[(2S)-12, 13-difluoro-9-thiatricyclo[9.4.0.0^{3, 8}]pentadeca-1(11), 3(8), 4, 6, 12, 14-hexaen-2-yl]-9, 12-dioxo-5-oxa-1, 2, 8-triazatricyclo[8.4.0.0^{3, 8}]tetradeca-10, 13-dien-11-yl]oxy}methyl methyl carbonate | baloxavir

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Baloxavir marboxil, a cap-endonuclease inhibitor, is an antiviral drug.

Storage

Store at -20°C, Argon charged

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

Polymerase acidic protein inhibitor

Purity

≥97%

Product Properties

• ALogP: 2.602
• hba_count: 7
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504772997
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772997
• Canonical Smiles: COC(=O)OCOC1=C2C(=O)N3CCOCC3N(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• InChIKey: RZVPBGBYGMDSBG-GGAORHGYSA-N
• INCHI: 1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1
• Isomeric SMILES: COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
• Molecular Weight: 571.55
• Reaxy-Rn: 38304958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38304958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiepins
• Subclass: Dibenzothiepins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiepins
• Alternative Parents: 2-heteroaryl carboxamides Alkylarylthioethers Pyridines and derivatives Morpholines Carbonic acid diesters Benzenoids Aryl fluorides 1,2,4-triazines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Cyclic ketones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiepin - 2-heteroaryl carboxamide - Aryl thioether - Alkylarylthioether - 1,2,4-triazine - Benzenoid - Triazine - Pyridine - Oxazinane - Morpholine - Carbonic acid diester - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Cyclic ketone - Carbonic acid derivative - Lactam - Carboxamide group - Oxacycle - Azacycle - Thioether - Ether - Dialkyl ether - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
• 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(non-human)

Influenza A virus (11224 Activities)

Explore this target

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

PA Polymerase acidic protein (806 Activities)

Discover Target: PA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (174.96 mM); Ethanol: 7 mg/mL (12.24 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 174.962820400665
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 571.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 571.122 Da
• Monoisotopic Mass: 571.122 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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