iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 3

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1ccccc1)c1c2[nH]n(-c2ccc(Cl)cc2)c1=O
  • InChi: 
    InChI=1S/C20H14ClN5O/c1-25-19-15(11-22-25)18-16(17(23-19)12-5-3-2-4-6-12)20(27)26(24-18)14-9-7-13(21)8-10-14/h2-11,24H,1H3
  • InChiKey: 
    JVMVERZOOQABAE-UHFFFAOYSA-N

External search

Bibliography (2)

Publication Name
Green NJ, Xiang J, Chen J, Chen L, Davies AM, Erbe D, Tam S, Tobin JF. . Structure-activity studies of a series of dipyrazolo[3,4-b:3',4'-d]pyridin-3-ones binding to the immune regulatory protein B7.1. Bioorganic & medicinal chemistry. 6x
Hu L, Magesh S, Chen L, Wang L, Lewis TA, Chen Y, Khodier C, Inoyama D, Beamer LJ, Emge TJ, Shen J, Kerrigan JE, Kong AN, Dandapani S, Palmer M, Schreiber SL, Munoz B. . Discovery of a small-molecule inhibitor and cellular probe of Keap1-Nrf2 protein-protein interaction. Bioorganic & medicinal chemistry letters. 12a

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 5.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.72
TPSA 63.05
RB 2
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle