Ligand id: 7004

Name: C646

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 126.25
Molecular weight 445.13
XLogP 6.24
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Bowers EM, Yan G, Mukherjee C, Orry A, Wang L, Holbert MA, Crump NT, Hazzalin CA, Liszczak G, Yuan H et al.. (2010)
Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor.
Chem. Biol.17 (5): 471-82. [PMID:20534345]
2. Dahlin JL, Nelson KM, Strasser JM, Barsyte-Lovejoy D, Szewczyk MM, Organ S, Cuellar M, Singh G, Shrimp JH, Nguyen N et al.. (2017)
Assay interference and off-target liabilities of reported histone acetyltransferase inhibitors.
Nat Commun8 (1): 1527. [PMID:29142305]
3. Dekker FJ, van den Bosch T, Martin NI. (2014)
Small molecule inhibitors of histone acetyltransferases and deacetylases are potential drugs for inflammatory diseases.
Drug Discov. Today19 (5): 654-660. [PMID:24269836]
4. van den Bosch T, Boichenko A, Leus NGJ, Ourailidou ME, Wapenaar H, Rotili D, Mai A, Imhof A, Bischoff R, Haisma HJ et al.. (2016)
The histone acetyltransferase p300 inhibitor C646 reduces pro-inflammatory gene expression and inhibits histone deacetylases.
Biochem. Pharmacol.102: 130-140. [PMID:26718586]