270064-55-6

Basic information

• Product Name: dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate
• Synonyms: dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate
• CAS NO: 270064-55-6
• Molecular Weight: 744.926
• Mol File: 270064-55-6.mol

Chemical Properties

• CAS DataBase Reference: dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate(CAS DataBase Reference)
• NIST Chemistry Reference: dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate(270064-55-6)
• EPA Substance Registry System: dimethyl 5-[4-methoxycarbonyl-2-(4-octadecanoylaminobenzoylamino)phenoxy]isophthalate(270064-55-6)

Safety Data

• Hazardous Substances Data: 270064-55-6(Hazardous Substances Data)

Upstream product

• 13036-02-7 Dimethyl 5-hydroxyisophthalate 
• 100596-39-2 5-(4-methoxycarbonyl-2-nitro-phenoxy)-isophthalic acid dimethyl ester 
• 329-59-9 4-fluoro-3-nitro-benzoic acid methyl ester 
• 62-23-7 4-nitro-benzoic acid 
• 270064-54-5 dimethyl 5-[4-methoxycarbonyl-2-(4-nitrobenzoylamino)phenoxy]isophthalate 
• 122-04-3 4-nitro-benzoyl chloride 
• 822-16-2 sodium stearate 
• 112-76-5 Stearoyl chloride 
• 100596-38-1 dimethyl 5-[3-amino-4-methoxycarbonylphenoxy]isophthalate 

Relevant articles and documents

Studies on selectin blocker. 9. SARs of non-sugar selectin blocker against E-, P-, L-selectin bindings

As a part of study of selectin blockers, we have already reported that a non-sugar selectin antagonist (3) was successfully discovered using a computational screening (Hiramatsu, Y.; Tsukida, T.; Nakai, Y.; Inou, Y.; Kondo, H.J. Med. Chem. 2000, 43, 1476). To investigate the SARs of compound 3 against E-, P-, and L-selectins, we synthesized the derivatives of compound 3 and evaluated their inhibitory activities toward selectin bindings. The structural diversity of compound 3 contained the following: (1) and modification of the spacer unit (4-7), (2) a modification of the tail (8-11), (3), a modification of the head unit (12-18). As a result, it was found that a non-sugar based selectin blocker (3) could be a potential lead compound for E-, P-, and L-selectin blockers and wome of the derivatives showed broad and/or selective inhibitory activities toward the E-, P-, and L-selectins. In addition, it was found that the experimental evidence well supported that the computational screening using 3D-pharmacophore model could be useful methodology to find out a new lead for the several type of selectin blockers, which included a broad and/or a selective inhibitor. Copyright

Study on selectin blocker. 8. Lead discovery of a non-sugar antagonist using a 3D-pharmacophore model

We have developed a pharmacophore model of a ligand/E-selectin complex to screen drug candidates for selectin blockers. In a series of sugar mimetic studies of the E-selectin ligand, sialyl Lewis X (sLe(x)), we have already found a potent compound, a sulfated Le(x) analogue (1), and also have proposed how compound I binds to E-selectin (Tsujishita, H.; Hiramatsu, Y.; Kondo, N.; Ohmoto, H.; Kondo, H.; Kiso, M.; Hasegawa, A. J. Med. Chem. 1997, 40, 362-369). To find drug candidates that fit into the binding pocket of E- selectin, we constructed an original 3D-pharmacophore model from structural information of a compound 1/E-selectin complex model and screened lead compounds for selectin blockers using a commercially available database ACD- 3D. As a result, we discovered a lead compound (2) containing good selectin inhibitory activity, and in addition, we succeeded to preliminarily optimize it to a more active lead compound (3) with micromolar IC50 values, based on the 3D-pharmacophore model investigation. This methodology using the 3D- pharmacophore model could be applicable as a pre-screen system for selectin blockers.