iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 864

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)S(N)(=O)=O)c1=O
  • IUPAC name: 
    4-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzenesulfonamide
  • InChi: 
    InChI=1S/C21H15F3N6O3S/c1-29-19-15(10-26-29)18-16(17(27-19)11-3-2-4-12(9-11)21(22,23)24)20(31)30(28-18)13-5-7-14(8-6-13)34(25,32)33/h2-10,28H,1H3,(H2,25,32,33)
  • InChiKey: 
    HYXMPCIQSWHPTK-UHFFFAOYSA-N

External links


12096159
11591252

External search

Bibliography (1)

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. 6j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.09 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.60
TPSA 123.21
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
12788368 6j CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.82
Ta Structure Name Drugbank ID
0.5048 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4930 SC-236 DB14059
0.4832 Celecoxib DB00482
0.4753 Deracoxib DB11395
0.4673 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole DB03477
0.4573 ATX-914 DB12673
0.4498 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4480 Riociguat DB08931
0.4380 Tepotinib DB15133
0.4346 Rilematovir DB15672
0.4341 Vericiguat DB15456
0.4340 Decoglurant DB11923
0.4320 Apricoxib DB12378
0.4280 Dilmapimod DB12140
0.4254 Risdiplam DB15305