iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 453

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)Nc2cccc(CO)c2)c1=O
  • IUPAC name: 
    N-[3-(hydroxymethyl)phenyl]-4-[6-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-1H-dipyrazolo[4,3-b:4',5'-e]pyridin-2-yl]benzamide
  • InChi: 
    InChI=1S/C29H21F3N6O3/c1-37-26-22(14-33-37)25-23(24(35-26)18-5-3-6-19(13-18)29(30,31)32)28(41)38(36-25)21-10-8-17(9-11-21)27(40)34-20-7-2-4-16(12-20)15-39/h2-14,36,39H,15H2,1H3,(H,34,40)
  • InChiKey: 
    AGHMWTCIQZXWQO-UHFFFAOYSA-N

External links


12096171
11591265

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. 36t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 558.16 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 5.32
TPSA 112.38
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 36t CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.77
Ta Structure Name Drugbank ID
0.4960 Riociguat DB08931
0.4942 Merestinib DB12381
0.4867 Risdiplam DB15305
0.4865 E-6005 DB12776
0.4805 Vericiguat DB15456
0.4781 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
0.4714 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4706 ATX-914 DB12673
0.4706 Zaleplon DB00962
0.4649 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4641 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4629 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4619 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4599 Decoglurant DB11923
0.4579 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218