iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 393

Identifiers

  • Canonical SMILES: 
    Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(cc2)C(=O)Nc2ccc(CCO)cc2)c1=O
  • IUPAC name: 
    N-[4-(2-hydroxyethyl)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/C30H23F3N6O3/c1-38-27-23(16-34-38)26-24(25(36-27)19-3-2-4-20(15-19)30(31,32)33)29(42)39(37-26)22-11-7-18(8-12-22)28(41)35-21-9-5-17(6-10-21)13-14-40/h2-12,15-16,37,40H,13-14H2,1H3,(H,35,41)
  • InChiKey: 
    QPKMFQMPLJPJNM-UHFFFAOYSA-N

External links


12096170
11591257

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. 36r

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 7.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 572.18 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 5.61
TPSA 112.38
RB 7
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 36r CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.64
Ta Structure Name Drugbank ID
0.4940 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
0.4940 Riociguat DB08931
0.4937 ATX-914 DB12673
0.4866 Merestinib DB12381
0.4794 Risdiplam DB15305
0.4788 Vericiguat DB15456
0.4650 Ravoxertinib DB15281
0.4649 E-6005 DB12776
0.4632 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4627 TAS-116 DB14876
0.4615 Tepotinib DB15133
0.4575 Dilmapimod DB12140
0.4569 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4552 MK-1775 DB11740
0.4549 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210