iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 911

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccccc2)c1=O
  • IUPAC name: 
    6-methyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-3-one
  • InChi: 
    InChI=1S/C21H14F3N5O/c1-28-19-15(11-25-28)18-16(20(30)29(27-18)14-8-3-2-4-9-14)17(26-19)12-6-5-7-13(10-12)21(22,23)24/h2-11,27H,1H3
  • InChiKey: 
    XZLYIJJVUYWLSG-UHFFFAOYSA-N

External links


20725611
19528228

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. 6a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 409.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.99
TPSA 63.05
RB 3
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 6a CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
0.4947 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4771 ATX-914 DB12673
0.4753 Tepotinib DB15133
0.4721 Riociguat DB08931
0.4654 Decoglurant DB11923
0.4634 MK-0249 DB11910
0.4564 Vericiguat DB15456
0.4520 Risdiplam DB15305
0.4434 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4386 Dilmapimod DB12140
0.4381 ABT-288 DB15192
0.4352 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide DB08349
0.4346 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4336 Ravoxertinib DB15281
0.4326 Methaqualone DB04833