DG 051 (HCl salt)

Base Information

• Chemical Name: DG 051 (HCl salt)
• CAS No.: 929915-58-2
• Molecular Formula: C21H25Cl2NO4
• Molecular Weight: 426.34
• Mol file: 929915-58-2.mol

Synonyms:4-{(S)-2-[4-(4-Chloro-phenoxy)-phenoxymethyl]-pyrrolidin-1-yl}-butyric acid hydrochloride;DG-051 HYDROCHLORIDE;4-{(S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}butyric acid hydrochloride;4-{(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}butyric acid hydrochloride;

Chemical Property of DG 051 (HCl salt)

Chemical Property:

• PSA: 59.00000
• LogP: 5.58020

Purity/Quality:

97% ^*data from raw suppliers

(2S)?-2-?[[4-?(4-Chlorophenoxy)?phenoxy]?methyl]?-1-?pyrrolidinebutanoicAcidHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Description: DG-051 is a potent, orally bioavailable leukotriene A4 hydrolase (LTA4H) inhibitor (Kd = 25 nM; IC50 = 47 nM), the enzyme that catalyzes the rate-determining step in the synthesis of LTB4 . However, it also inhibits the aminopeptidase activity of LTA4H with IC50 values of 72 and 150 nM when tested using the substrates L-alanine p-nitroanaline and prolyl-glycyl-proline peptide (PGP; ), respectively, potentially leading to PGP accumulation in vivo. DG-051 does not show any inhibitory activity against a panel of more than 50 additional aminopeptidases, ion channels, or HERG.
• Uses: (2S)?-2-?[[4-?(4-Chlorophenoxy)?phenoxy]?methyl]?-1-?pyrrolidinebutanoic Acid Hydrochloride is a potent inhibitor leukotriene A4 hydrolase (LTA4H), which is a therapeutic target for developing treatments for cardiovascular diseases and cancers.

Technology Process of DG 051 (HCl salt)

There total 10 articles about DG 051 (HCl salt) which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.2%

DG-051 (929916-05-2) → 4-{(S)-2-(4-(4-chlorophenoxy)phenoxymethyl)pyrrolidin-1-yl}-1-butyric acid hydrochloride (929915-58-2)

Guidance literature:

With hydrogenchloride; In diethyl ether; at 20 ℃; for 3h;

DOI:10.1021/op900231j

Reference yield: 71.3%

ethyl 4-{(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}butyrate (1198149-97-1) → 4-{(S)-2-(4-(4-chlorophenoxy)phenoxymethyl)pyrrolidin-1-yl}-1-butyric acid hydrochloride (929915-58-2)

Guidance literature:

ethyl 4-{(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}butyrate; With water; sodium hydroxide; In ethanol; at 20 ℃; for 21h;

With hydrogenchloride; In ethanol; water; at 15 - 30 ℃; pH=1;

DOI:10.1021/op900231j

Reference yield:

N-(tert-butoxycarbonyl)-L-prolinol (69610-40-8) → 4-{(S)-2-(4-(4-chlorophenoxy)phenoxymethyl)pyrrolidin-1-yl}-1-butyric acid hydrochloride (929915-58-2)

Guidance literature:

Multi-step reaction with 5 steps

1.1: dmap / dichloromethane / 0 - 20 °C / Industry scale

2.1: potassium tert-butylate / N,N-dimethyl-formamide / 1 h / 20 °C / Industry scale

2.2: 18 h / 55 °C / Industry scale

3.1: hydrogenchloride / 1,4-dioxane / 20 °C / Inert atmosphere; Industry scale

3.2: 3 h / pH 10

4.1: potassium carbonate / acetonitrile / 68 h / 50 - 60 °C / Industry scale; Inert atmosphere

5.1: sodium hydroxide / ethanol; water / 21 h / 20 °C / Industry scale

5.2: 30 °C / pH 1 / Industry scale

With hydrogenchloride; dmap; potassium tert-butylate; potassium carbonate; sodium hydroxide; In 1,4-dioxane; ethanol; dichloromethane; water; N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

DG-051

ethyl 4-{(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}butyrate

4-methoxy-phenol

N-(tert-butoxycarbonyl)-L-prolinol

Downstream raw materials:

DG-051

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