compound 36 [PMID: 24000170]   Click here for help

GtoPdb Ligand ID: 7521

Compound class: Synthetic organic
Comment: This compound is an inhibitor of the bromodomain and extra-terminal (BET) proteins, BRD2-4 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 99.37
Molecular weight 470.12
XLogP 4.2
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1nc2c(cc1c1c(C)noc1C)ncc1c2C(C(=O)N1)c1ccccc1OC(F)(F)F
Isomeric SMILES COc1nc2c(cc1c1c(C)noc1C)ncc1c2C(C(=O)N1)c1ccccc1OC(F)(F)F
InChI InChI=1S/C23H17F3N4O4/c1-10-17(11(2)34-30-10)13-8-14-20(29-22(13)32-3)19-15(9-27-14)28-21(31)18(19)12-6-4-5-7-16(12)33-23(24,25)26/h4-9,18H,1-3H3,(H,28,31)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel