structure of [4-(5-Sulfanylidenedithiol-3-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[4-(5-Sulfanylidenedithiol-3-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

CAS No.: 1000700-26-4
M. Wt: 566.111
M. Fa: C28H20ClNO4S3
InChI Key: SJLZXDOBSHEDIF-UHFFFAOYSA-N

Names and Identifiers of 1000700-26-4

CAS Number

1000700-26-4

IUPAC Name

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

InChI

InChI=1S/C28H20ClNO4S3/c1-16-22(14-26(31)34-20-9-5-17(6-10-20)25-15-27(35)37-36-25)23-13-21(33-2)11-12-24(23)30(16)28(32)18-3-7-19(29)8-4-18/h3-13,15H,14H2,1-2H3

InChIKey

SJLZXDOBSHEDIF-UHFFFAOYSA-N

Canonical SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)C5=CC(=S)SS5

Physical and chemical properties of 1000700-26-4

Boiling Point

706.3±70.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

565.024292

Flash Point

381.0±35.7 °C

Index of Refraction

1.691

LogP

6.22

Molecular Formula

C28H20ClNO4S3

Molecular Weight

566.111

PSA

146.10000

Vapour Pressure

0.0±2.2 mmHg at 25°C

Applications of 1000700-26-4

ATB-343 has potential applications across various domains:

  • Pharmaceutical Development: As a promising candidate for anti-inflammatory therapies, particularly in conditions like arthritis or gastrointestinal disorders.
  • Research Tool: It may be used in studies investigating the role of hydrogen sulfide in cellular signaling and inflammation.
  • Industrial Uses: Due to its unique chemical properties, ATB-343 could serve as an intermediate in the synthesis of other valuable compounds.

Interaction Studies of 1000700-26-4

Research into the interactions of ATB-343 with biological targets is ongoing. Preliminary studies suggest that it may bind to specific enzymes or receptors involved in inflammatory processes. Understanding these interactions is crucial for elucidating its mechanism of action and optimizing its therapeutic potential.

Biological Activity of 1000700-26-4

ATB-343 exhibits significant biological activity primarily due to its ability to release hydrogen sulfide. This gasotransmitter has been shown to possess various physiological effects, including:

  • Anti-inflammatory Effects: ATB-343 inhibits leukocyte adhesion to the vascular endothelium and reduces leukocyte migration to sites of inflammation.
  • Cytoprotection: It enhances gastrointestinal mucosal defense and repair mechanisms.
  • Modulation of Prostaglandin Synthesis: In vivo studies indicate that ATB-343 significantly inhibits gastric prostaglandin synthesis and systemic cyclooxygenase-1 activity, which are critical pathways in inflammation.