iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 473

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(Cl)c(c2)C(=O)N2CCC[C@H]2C(O)=O)c1=O
  • IUPAC name: 
    (2R)-1-[2-chloro-5-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid
  • InChi: 
    InChI=1S/C27H20ClF3N6O4/c1-35-23-17(12-32-35)22-20(21(33-23)13-4-2-5-14(10-13)27(29,30)31)25(39)37(34-22)15-7-8-18(28)16(11-15)24(38)36-9-3-6-19(36)26(40)41/h2,4-5,7-8,10-12,19,34H,3,6,9H2,1H3,(H,40,41)/t19-/m0/s1
  • InChiKey: 
    INWWKERXQQCURH-IBGZPJMESA-N

External links


168318204

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. 35o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 584.12 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 4.70
TPSA 120.66
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 35o CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.36
Ta Structure Name Drugbank ID
0.4813 CE-224535 DB12113
0.4652 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
0.4498 Meclinertant DB06455
0.4433 Risdiplam DB15305
0.4414 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4390 Merestinib DB12381
0.4385 Ispinesib DB06188
0.4363 LY231514 tetra glu DB02223
0.4362 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4349 Tepotinib DB15133
0.4337 Riociguat DB08931
0.4306 Alatrofloxacin DB09335
0.4303 EC-17 DB12559
0.4291 LY341770 DB03038
0.4276 Proglumetacin DB13527