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N-Cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide

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Catalog: ASIS-P016

Formal Name: N-Cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide

Produced By: AsisChem, Inc.

Related Files
pdfASIS-P016 Technical Product Information (582.93 KB )
pdfASIS-P016 SDS (92.48 KB )

Biological Description

ASIS-P016, published as Compound 6a (Bamborough et al. 2012) and Compound 5 (Sharp et al. 2014), is a 3,5-dimethylisoxazole bromodomain inhibitor with high affinity for BRD3 and BRD4 (IC50 of 0.25 µM and 0.67 µM respectively, ALPHAScreen®) as well as lesser affinity for BRD2, and a short half-life of approximately 5 minutes in liver microsomes (Sharp et al. 2014). Histone modification plays a vital role in epigenetic regulation and is increasingly being studied as a mechanism and potential drug target for a variety of diseases including some carcinomas, leukemia, various inflammatory diseases and HIV. Lysine acetylation of histones is mediated by proteins containing a bromodomain, an approximately 110 amino acid conserved domain. Many of these bromodomain proteins, including BRD3, BRD4, CREBBP, TIF1?, ATAD2, and SMARCA4 are studied for their roles in disease and pathology.

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Additional Information

Quantities Please contact us for larger or different quantities
Catalog ASIS-P016
Formal Name N-Cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
CAS Number 1355554-28-7
Molecular Weight 334.43
Formula C17 H22 N2 O3 S
Lead Time 3
LogP 4.959400177
Purity 95
SMILES C1(=C(C)ON=C1C)C1C=C(S(=O)(=O)NC2CCCC2)C(C)=CC=1
Solubility and Handling Room temperature
inchikey YTFPNQZFSVSZGW-UHFFFAOYSA-N
TPSA 80.58000183
HBD 1
HBA 5

Details

Bamborough, P., H. Diallo, J. D. Goodacre, L. Gordon, A. Lewis, J. T. Seal, D. M. Wilson, M. D. Woodrow and C. W. Chung (2012). "Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides." J Med Chem 55(2): 587-596. (Abstract)(Abstract)

James, L. I., D. Barsyte-Lovejoy, N. Zhong, L. Krichevsky, V. K. Korboukh, J. M. Herold, C. J. MacNevin, J. L. Norris, C. A. Sagum, W. Tempel, E. Marcon, H. Guo, C. Gao, X. P. Huang, S. Duan, A. Emili, J. F. Greenblatt, D. B. Kireev, J. Jin, W. P. Janzen, P. J. Brown, M. T. Bedford, C. H. Arrowsmith and S. V. Frye (2013). "Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain." Nat Chem Biol 9(3): 184-191. (Abstract)(Abstract)

James, L. I., V. K. Korboukh, L. Krichevsky, B. M. Baughman, J. M. Herold, J. L. Norris, J. Jin, D. B. Kireev, W. P. Janzen, C. H. Arrowsmith and S. V. Frye (2013). "Small-molecule ligands of methyl-lysine binding proteins: optimization of selectivity for L3MBTL3." J Med Chem 56(18): 7358-7371. (Abstract)(Abstract)

(Abstract)

(Abstract)

Zhao, L., D. Cao, T. Chen, Y. Wang, Z. Miao, Y. Xu, W. Chen, X. Wang, Y. Li, Z. Du, B. Xiong, J. Li, C. Xu, N. Zhang, J. He and J. Shen (2013). "Fragment-based drug discovery of 2-thiazolidinones as inhibitors of the histone reader BRD4 bromodomain." J Med Chem 56(10): 3833-3851. (Abstract)(Abstract)

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Product Details

Additional Information

Quantities Please contact us for larger or different quantities
Catalog ASIS-P016
Formal Name N-Cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
CAS Number 1355554-28-7
Molecular Weight 334.43
Formula C17 H22 N2 O3 S
Lead Time 3
LogP 4.959400177
Purity 95
SMILES C1(=C(C)ON=C1C)C1C=C(S(=O)(=O)NC2CCCC2)C(C)=CC=1
Solubility and Handling Room temperature
inchikey YTFPNQZFSVSZGW-UHFFFAOYSA-N
TPSA 80.58000183
HBD 1
HBA 5
References

Details

Bamborough, P., H. Diallo, J. D. Goodacre, L. Gordon, A. Lewis, J. T. Seal, D. M. Wilson, M. D. Woodrow and C. W. Chung (2012). "Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides." J Med Chem 55(2): 587-596. (Abstract)(Abstract)

James, L. I., D. Barsyte-Lovejoy, N. Zhong, L. Krichevsky, V. K. Korboukh, J. M. Herold, C. J. MacNevin, J. L. Norris, C. A. Sagum, W. Tempel, E. Marcon, H. Guo, C. Gao, X. P. Huang, S. Duan, A. Emili, J. F. Greenblatt, D. B. Kireev, J. Jin, W. P. Janzen, P. J. Brown, M. T. Bedford, C. H. Arrowsmith and S. V. Frye (2013). "Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain." Nat Chem Biol 9(3): 184-191. (Abstract)(Abstract)

James, L. I., V. K. Korboukh, L. Krichevsky, B. M. Baughman, J. M. Herold, J. L. Norris, J. Jin, D. B. Kireev, W. P. Janzen, C. H. Arrowsmith and S. V. Frye (2013). "Small-molecule ligands of methyl-lysine binding proteins: optimization of selectivity for L3MBTL3." J Med Chem 56(18): 7358-7371. (Abstract)(Abstract)

(Abstract)

(Abstract)

Zhao, L., D. Cao, T. Chen, Y. Wang, Z. Miao, Y. Xu, W. Chen, X. Wang, Y. Li, Z. Du, B. Xiong, J. Li, C. Xu, N. Zhang, J. He and J. Shen (2013). "Fragment-based drug discovery of 2-thiazolidinones as inhibitors of the histone reader BRD4 bromodomain." J Med Chem 56(10): 3833-3851. (Abstract)(Abstract)

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