C646

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

References
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]