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Key Documents

ALD00552

Sigma-Aldrich

Serine Hydrolase Inhibitor-16

Synonym(s):

tert-Butyl 4-(4-methyl-1H-pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate, SHI-16

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About This Item

Empirical Formula (Hill Notation):
C15H24N4O3
CAS Number:
Molecular Weight:
308.38
UNSPSC Code:
12352200
PubChem Substance ID:
NACRES:
NA.22

form

solid

Quality Level

SMILES string

O=C(N1CCCN(C(OC(C)(C)C)=O)CC1)N2N=CC(C)=C2

InChI

1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3

InChI key

CXPKONGEDQYMCW-UHFFFAOYSA-N

Application

Serine Hydrolase inhibitors are small molecule fragments that react in vitro with the serine hydrolase class of proteins. They are amenable to further modification to create novel inhibitors of this class of protein.

Pictograms

Skull and crossbones

Signal Word

Danger

Hazard Statements

Precautionary Statements

Hazard Classifications

Acute Tox. 3 Oral

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable


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Katerina Otrubova et al.
Bioorganic & medicinal chemistry letters, 24(16), 3807-3813 (2014-07-20)
Two libraries of modestly reactive ureas containing either electron-deficient acyl anilines or acyl pyrazoles were prepared and are reported as screening libraries for candidate serine hydrolase inhibitors. Within each library is a small but powerful subset of compounds that serve

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As the exploration of the properties of complex natural products becomes increasingly more sophisticated with the technological advances being made in their screening and evaluation and as structural details of their interaction with biological targets becomes more accessible, the importance and opportunities for providing unique solutions to complex biological problems has grown. The Boger Lab addresses these challenging problems by understanding the complex solutions and subtle design elements that nature has provided in the form of a natural product and work to extend the solution through rational design elements to provide more selective, more efficacious, or more potent agents designed specifically for the problem or target under investigation. The resulting efforts have reduced many difficult or intractable synthetic challenges to manageable problems providing an approach not only to the natural product but one capable of simple extrapolation to a series of structural analogs with improved selectivity and efficacy.

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