iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1246

Identifiers

  • Canonical SMILES: 
    C[C@H](O)c1cccc(NC(=O)c2ccc(cc2)-n2[nH]c3c4cnn(C)c4nc(-c4cccc(c4)C(F)(F)F)c3c2=O)c1
  • IUPAC name: 
    N-[3-(1-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/c1-16(40)18-5-4-8-21(14-18)35-28(41)17-9-11-22(12-10-17)39-29(42)24-25(19-6-3-7-20(13-19)30(31,32)33)36-27-23(26(24)37-39)15-34-38(27)2/h3-16,37,40H,1-2H3,(H,35,41)/t16-/m0/s1
  • InChiKey: 
    IYUSHWMAMOANFQ-INIZCTEOSA-N

External links


168317816
8161098

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. 36x

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD80 / CD28 8.52 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 5.73
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 36x CD80
P33681
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.4886 Merestinib DB12381
0.4842 Riociguat DB08931
0.4833 ATX-914 DB12673
0.4813 Risdiplam DB15305
0.4784 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
0.4737 E-6005 DB12776
0.4695 Vericiguat DB15456
0.4655 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4592 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4587 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4582 Zaleplon DB00962
0.4575 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08539
0.4573 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4565 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide DB06963
0.4564 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535