iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 939

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(cc1F)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
  • IUPAC name: 
    methyl 2-fluoro-4-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzoate
  • InChi: 
    InChI=1S/C23H15F4N5O3/c1-31-20-15(10-28-31)19-17(18(29-20)11-4-3-5-12(8-11)23(25,26)27)21(33)32(30-19)13-6-7-14(16(24)9-13)22(34)35-2/h3-10,30H,1-2H3
  • InChiKey: 
    BWIBVOXTGIARTH-UHFFFAOYSA-N

External links


10413083
8588517

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. 36f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 485.11 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.14
TPSA 89.35
RB 5
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 36f CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.92
Ta Structure Name Drugbank ID
0.5061 Riociguat DB08931
0.4901 Vericiguat DB15456
0.4684 ATX-914 DB12673
0.4585 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
0.4580 Merestinib DB12381
0.4561 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4554 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4508 Dilmapimod DB12140
0.4407 Risdiplam DB15305
0.4403 Ravoxertinib DB15281
0.4393 Decoglurant DB11923
0.4361 MK-0249 DB11910
0.4314 Tepotinib DB15133
0.4236 Telmisartan DB00966
0.4231 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210