iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 606

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(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]benzoic acid
  • InChi: 
    InChI=1S/C22H14F3N5O3/c1-29-19-15(10-26-29)18-16(17(27-19)12-3-2-4-13(9-12)22(23,24)25)20(31)30(28-18)14-7-5-11(6-8-14)21(32)33/h2-10,28H,1H3,(H,32,33)
  • InChiKey: 
    HYWGLFWNLHFOSD-UHFFFAOYSA-N

External links


11590543
9765306

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. 36a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 6.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 453.10 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.65
TPSA 100.35
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 36a CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.72
Ta Structure Name Drugbank ID
0.4924 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4832 Riociguat DB08931
0.4821 ATX-914 DB12673
0.4708 Decoglurant DB11923
0.4675 Vericiguat DB15456
0.4587 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
0.4570 Risdiplam DB15305
0.4569 Dilmapimod DB12140
0.4562 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4554 MK-0249 DB11910
0.4549 Tepotinib DB15133
0.4486 Telmisartan DB00966
0.4475 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4460 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4450 ABT-288 DB15192