iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1954

Identifiers

  • Canonical SMILES: 
    Oc1ccc(Cl)cc1-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1
  • IUPAC name: 
    6-(5-chloro-2-hydroxyphenyl)-4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C19H9Cl2F3N2O2/c20-10-2-4-17(27)13(6-10)16-7-11(14(8-25)18(28)26-16)12-5-9(19(22,23)24)1-3-15(12)21/h1-7,27H,(H,26,28)
  • InChiKey: 
    HDKUBJYDFUJSOG-UHFFFAOYSA-N

External links


44431561
CHEMBL236620

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.28 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.00 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.42
TPSA 70.32
RB 3
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
10.1016/j.bmcl.2007.03.042 17 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.28
Ta Structure Name Drugbank ID
0.7062 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4747 Milrinone DB00235
0.4225 Decoglurant DB11923
0.4194 JPC-3210 DB15609
0.4128 Tavapadon DB14899
0.4059 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine DB03865
0.4036 Cavosonstat DB14775
0.4010 Perampanel DB08883
0.4000 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile DB07239
0.3923 CRA_10762 DB02366
0.3892 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.3892 Zaleplon DB00962
0.3872 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3866 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.3838 Etoricoxib DB01628