iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1953

Identifiers

  • Canonical SMILES: 
    Oc1ccc(Br)cc1-c1cc(-c2cc(ccc2Cl)C(Cl)(Cl)Cl)c(C#N)c(=O)[nH]1
  • IUPAC name: 
    6-(5-bromo-2-hydroxyphenyl)-4-[2-chloro-5-(trichloromethyl)phenyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C19H9BrCl4N2O2/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: 
    AZISUMNPHJQFRC-UHFFFAOYSA-N

External links


168317725

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. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.31 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.86 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.21
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 16 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.31
Ta Structure Name Drugbank ID
0.8301 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4634 Milrinone DB00235
0.4320 CRA_9076 DB04215
0.4057 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine DB03865
0.4010 Perampanel DB08883
0.3927 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile DB07239
0.3925 CRA_10762 DB02366
0.3894 Zaleplon DB00962
0.3891 Voxelotor DB14975
0.3876 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.3854 CRA_9678 DB04563
0.3816 Tavapadon DB14899
0.3803 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide DB08365
0.3800 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.3750 CRA_8696 DB03159