iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 372

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2cccc(c2)C(=O)NCc2ccc(O)c(O)c2)c1=O
  • IUPAC name: 
    N-[(3,4-dihydroxyphenyl)methyl]-3-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzamide
  • InChi: 
    InChI=1S/C29H21F3N6O4/c1-37-26-20(14-34-37)25-23(24(35-26)16-4-2-6-18(11-16)29(30,31)32)28(42)38(36-25)19-7-3-5-17(12-19)27(41)33-13-15-8-9-21(39)22(40)10-15/h2-12,14,36,39-40H,13H2,1H3,(H,33,41)
  • InChiKey: 
    GKHXJMVYYWSZAD-UHFFFAOYSA-N

External links


10008291
8183871

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. 35t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 574.16 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 5.18
TPSA 132.61
RB 6
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 35t CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.4901 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
0.4661 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4649 Risdiplam DB15305
0.4607 Merestinib DB12381
0.4590 ATX-914 DB12673
0.4556 Riociguat DB08931
0.4546 Decoglurant DB11923
0.4462 Tepotinib DB15133
0.4420 Vericiguat DB15456
0.4408 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4389 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4385 Ispinesib DB06188
0.4327 TAS-116 DB14876
0.4298 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4292 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583