IR415 - ≥98% , CAS No.452967-14-5

CAS: 452967-14-5 Cat. No.: I650285 Molecular Weight: 296.34 PubChem CID: 2824621

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IR415 is a potent anti-HBV agent and inhibits HBV replication by blocking the HBx activity. IR415 selectively interacts with HBx ( K d =2 nM) and blocks HBV-mediated RNAi suppression, reverses the inhibitory effect of HBx protein on the activity of the dicer endoribonuclease HBx: hepatitis B virus X protein.

In Vitro

Hepatitis B virus X protein (HBx) as a suppressor of host defenses consisting of RNAi-based silencing of viral genes. IR415 (50-200 μM) has a dose-dependent inhibitory effect on HBx, with a minimal effective concentration of 50 μM in HepG2/GFP-shRNA line transfected with HBx. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Kd: 2 nM (IR415-HBx interaction)

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IR415 is a potent anti-HBV agent and inhibits HBV replication by blocking the HBx activity. IR415 selectively interacts with HBx ( K d =2 nM) and blocks HBV-mediated RNAi suppression, reverses the inhibitory effect of HBx protein on the activity of the di

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)NC(=S)NCCCN2C=CN=C2
• IUPAC Name: 1-(2,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
• InChIKey: KRSBPLFMLHNMPU-UHFFFAOYSA-N
• INCHI: 1S/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
• Isomeric SMILES: C1=CC(=C(C=C1F)F)NC(=S)NCCCN2C=CN=C2
• PubChem CID: 2824621
• Molecular Weight: 296.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Fluorobenzenes N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Thiourea - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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 : 125 mg/mL (421.81 mM; Need ultrasonic)
• Molecular Weight: 296.340 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 296.091 Da
• Monoisotopic Mass: 296.091 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 319.000
• 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