iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1949

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1-c1cc(-c2cc(Cl)ccc2Cl)c(C#N)c(=O)[nH]1)C1CCCCC1
  • IUPAC name: 
    6-(5-cyclohexyl-2-hydroxyphenyl)-4-(2,5-dichlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C24H20Cl2N2O2/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/h6-12,14,29H,1-5H2,(H,28,30)
  • InChiKey: 
    NJHITNNANZJYHI-UHFFFAOYSA-N

External links


44431550
CHEMBL234852

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.53 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.09 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.66
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 12 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.53
Ta Structure Name Drugbank ID
0.6746 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4551 Milrinone DB00235
0.4363 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4191 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4167 Pradigastat DB12866
0.4124 JPC-3210 DB15609
0.4108 CRA_23653 DB04246
0.4089 7-ethyl-10-hydroxycamptothecin DB05482
0.4089 Perampanel DB08883
0.4080 Pipequaline DB13991
0.4010 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile DB07239
0.4010 CRA_17312 DB02084
0.4009 Tavapadon DB14899
0.4000 CRA_17693 DB01741
0.3992 AKI-001 DB07266