MS417   Click here for help

GtoPdb Ligand ID: 7512

PDB Ligand
Compound class: Synthetic organic
Comment: MS417 is designed to block BRD4 binding to the acetylated NF-κB transcriptional complex [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 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 97.09
Molecular weight 414.09
XLogP 5.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
Isomeric SMILES COC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
InChI Key GGRCIHACOIMRKY-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 187051814
PubChem CID 59190723
RCSB PDB Ligand 0S6
Search Google for chemical match using the InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N
Search Google for chemicals with the same backbone GGRCIHACOIMRKY
Search UniChem for chemical match using the InChIKey GGRCIHACOIMRKY-HNNXBMFYSA-N
Search UniChem for chemicals with the same backbone GGRCIHACOIMRKY
SynPHARM 79901 (in complex with bromodomain containing 4)