I-BRD9   

GtoPdb Ligand ID: 8397

Synonyms: compound 45 [PMID 25856009] | GSK602
Compound class: Synthetic organic
Comment: This structure was drawn from the Structural Genomics Consortium's chemical probe page for I-BRD9 [1]. I-BRD9 is the first selective tool compound which will be useful in resolving the biological function of bromodomain containing 9 (BRD9) [2]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 128.64
Molecular weight 497.11
XLogP 5.51
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCn1cc(c2cccc(c2)C(F)(F)F)c2c(c1=O)cc(s2)C(=N)NC1CCS(=O)(=O)CC1
Isomeric SMILES CCn1cc(c2cccc(c2)C(F)(F)F)c2c(c1=O)cc(s2)C(=N)NC1CCS(=O)(=O)CC1
InChI InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
InChI Key WRUWGLUCNBMGPS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1,1-dioxo-1λ6-thian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide
Synonyms
compound 45 [PMID 25856009] | GSK602
Database Links
GtoPdb PubChem SID 252166608
PubChem CID 91668541
RCSB PDB Ligand H1B
Search Google for chemical match using the InChIKey WRUWGLUCNBMGPS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WRUWGLUCNBMGPS
Search UniChem for chemical match using the InChIKey WRUWGLUCNBMGPS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WRUWGLUCNBMGPS
SynPHARM 82102 (in complex with bromodomain containing 9)

Product suppliers

View disclaimer

Tocris
I-BRD9
Cat. No. 5591