PFI-1   Click here for help

GtoPdb Ligand ID: 7523

Synonyms: HY-16586 | PF-6405761 | QCR-192
PDB Ligand
Compound class: Synthetic organic
Comment: This compound is an inhibitor of the bromodomain and extra-terminal (BET) proteins, BRD2-4 [1]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
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 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 96.12
Molecular weight 347.09
XLogP 1.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)N2)C
Isomeric SMILES COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)N2)C
InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
InChI Key TXZPMHLMPKIUGK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide
Synonyms Click here for help
HY-16586 | PF-6405761 | QCR-192
Database Links Click here for help
CAS Registry No. 1403764-72-6
ChEMBL Ligand CHEMBL2179387
GtoPdb PubChem SID 187051824
PubChem CID 71271629
RCSB PDB Ligand 0NS
Search Google for chemical match using the InChIKey TXZPMHLMPKIUGK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TXZPMHLMPKIUGK
Search UniChem for chemical match using the InChIKey TXZPMHLMPKIUGK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone TXZPMHLMPKIUGK
SynPHARM 79925 (in complex with bromodomain containing 4)

Product suppliers

View disclaimer

Tocris
PFI 1
Cat. No. 4445