iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1946

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1-c1cc(-c2cc(Cl)ccc2Cl)c(C#N)c(=O)[nH]1)-c1ccccc1
  • IUPAC name: 
    4-(2,5-dichlorophenyl)-6-{4-hydroxy-[1,1'-biphenyl]-3-yl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C24H14Cl2N2O2/c25-16-7-8-21(26)18(11-16)17-12-22(28-24(30)20(17)13-27)19-10-15(6-9-23(19)29)14-4-2-1-3-5-14/h1-12,29H,(H,28,30)
  • InChiKey: 
    LWJXZHBKKRIBDK-UHFFFAOYSA-N

External links


44431543
CHEMBL391106

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.15 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 432.04 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.19
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 9 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.15
Ta Structure Name Drugbank ID
0.7667 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.5000 Milrinone DB00235
0.4438 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine DB03865
0.4332 Perampanel DB08883
0.4269 CRA_10762 DB02366
0.4261 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile DB07239
0.4151 Cavosonstat DB14775
0.4151 Tavapadon DB14899
0.4124 Zaleplon DB00962
0.4118 CRA_8696 DB03159
0.4103 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4032 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4000 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.3981 Decoglurant DB11923
0.3976 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE DB07229