RSV-IN-1 - ≥99% , CAS No.861139-16-4

CAS: 861139-16-4 Cat. No.: R648139 Molecular Weight: 427.48 PubChem CID: 3943763

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

RSV-IN-1 is a human respiratory syncytical virus (hRSV) inhibitor, with an IC 50 of 0.11 μM.

In Vitro

The concentration of P13 that reduces the number of RSV plaques in HEp-2 cells by 50% (IC 50 ) is 0.11 μM. The concentration of P13 that reduces the viability of HEp-2 by 50% (CC 50 ) is 310 μM. Note that some cytotoxicity of P13 observed at 500 μM might be due to DMSO solvent. Hence, the selective index (CC 50 /IC 50 ) values is 2818 for P13. Note that even at the relatively high concentrations P13 does not completely block the development of RSV plaques. These escape plaques are of smaller size and of non-syncytial phenotype as compared to plaques formed in the absence of inhibitor. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.11μM (hRSV)

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

RSV-IN-1 is a human respiratory syncytical virus (hRSV) inhibitor, with an IC 50 of 0.11 μM.

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NN2C(=NN=C2C3=C(C=CC(=C3)S(=O)(=O)N(C)CCO)OC)C4=CC=CC=C14
• IUPAC Name: N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
• InChIKey: RKHSOIYWKCMPHF-UHFFFAOYSA-N
• INCHI: 1S/C20H21N5O4S/c1-13-15-6-4-5-7-16(15)19-21-22-20(25(19)23-13)17-12-14(8-9-18(17)29-3)30(27,28)24(2)10-11-26/h4-9,12,26H,10-11H2,1-3H3
• Isomeric SMILES: CC1=NN2C(=NN=C2C3=C(C=CC(=C3)S(=O)(=O)N(C)CCO)OC)C4=CC=CC=C14
• PubChem CID: 3943763
• MeSH Entry Terms: N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-(6-methyl(1,2,4)triazolo(3,4-a)phthalazin-3-yl)benzenesulfonamide;N-HMMMTPB cpd
• Molecular Weight: 427.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 1,2,4-triazolo[3,4-a]phthalazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: 1,2,4-triazolo[3,4-a]phthalazines
• Alternative Parents: Phenyl-1,2,4-triazoles Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridazines and derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Alkanolamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-triazolo[3,4-a]phthalazine - Phenyltriazole - Phenyl-1,2,4-triazole - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyridazine - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Aminosulfonyl compound - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Triazole - 1,2,4-triazole - Ether - Alkanolamine - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Organic oxygen compound - Alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazolo[3,4-a]phthalazines. These are aromatic heteropolycyclic compounds containing a 1,2,4-triazole fused to and sharing a nitrogen atom with the diazine ring of a phthalazine moiety.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (233.93 mM; Need ultrasonic)
• Molecular Weight: 427.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 427.131 Da
• Monoisotopic Mass: 427.131 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 689.000
• 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