1000397-73-8

Basic information

• Product Name: C₁₅H₁₂ClI₂NO₃
• Synonyms: C₁₅H₁₂ClI₂NO₃
• CAS NO: 1000397-73-8
• Molecular Weight: 543.527
• Mol File: 1000397-73-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₁₅H₁₂ClI₂NO₃(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₅H₁₂ClI₂NO₃(1000397-73-8)
• EPA Substance Registry System: C₁₅H₁₂ClI₂NO₃(1000397-73-8)

Safety Data

• Hazardous Substances Data: 1000397-73-8(Hazardous Substances Data)

Upstream product

• 133-91-5 3,5-diiodosalicylic acid 
• 6376-14-3 2-methoxy-5-methyl-4-chloroaniline 

Downstream Products

• 1000397-72-7 C₁₇H₁₄ClI₂NO₄ 

Relevant articles and documents

Design, synthesis, and multivariate quantitative structure-activity relationship of salicylanilides-potent inhibitors of type III secretion in Yersinia

Analogues to the salicylanilide N-(4-Chlorophenyl)-2-acetoxy-3,5- diiodobenzamide, 1a, an inhibitor of type III secretion (T3S) in Yersinia, were selected, synthesized, and biologically evaluated in three cycles. First, a set of analogues with variations in the salicylic acid ring moiety was synthesized to probe possible structural variation. A basic structure-activity relationship was established and then used to cherry-pick compounds from a principal component analysis score plot of salicylanilides to generate a second set. A third set with increased likelihood of biological activity was designed using D-optimal onion design. A quantitative structure-activity relationship model using hierarchical partial least-square regression to latent structures (Hi-PLS) was computed using PLS score vectors of building blocks correlated to the % inhibition of T3S as a response. A PLS discriminant analysis (PLS-DA) model was derived using the same descriptor set as that for the Hi-PLS model. Both models were validated with an external test set.