iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1951

Identifiers

  • Canonical SMILES: 
    Cc1ccc(C)c(c1)-c1cc([nH]c(=O)c1C#N)-c1cc(Br)ccc1O
  • IUPAC name: 
    6-(5-bromo-2-hydroxyphenyl)-4-(2,5-dimethylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C20H15BrN2O2/c1-11-3-4-12(2)14(7-11)15-9-18(23-20(25)17(15)10-22)16-8-13(21)5-6-19(16)24/h3-9,24H,1-2H3,(H,23,25)
  • InChiKey: 
    XTBKZJJSYXEQSS-UHFFFAOYSA-N

External links


44431556
CHEMBL236829

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.93 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 394.03 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.13
TPSA 70.32
RB 2
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 14 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.93
Ta Structure Name Drugbank ID
0.9695 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.5352 Milrinone DB00235
0.4966 CRA_9076 DB04215
0.4500 Perampanel DB08883
0.4353 CRA_9678 DB04563
0.4315 CRA_8696 DB03159
0.4190 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4180 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4152 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4140 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4138 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.4109 Voxelotor DB14975
0.4096 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline DB03921
0.4088 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4086 Tavapadon DB14899