iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1956

Identifiers

  • Canonical SMILES: 
    CN(Cc1cc(Cl)cc(c1O)-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1)C(=O)C1CCCCC1
  • IUPAC name: 
    N-[(5-chloro-3-{4-[2-chloro-5-(trifluoromethyl)phenyl]-5-cyano-6-oxo-1,6-dihydropyridin-2-yl}-2-hydroxyphenyl)methyl]-N-methylcyclohexanecarboxamide
  • InChi: 
    InChI=1S/C28H24Cl2F3N3O3/c1-36(27(39)15-5-3-2-4-6-15)14-16-9-18(29)11-21(25(16)37)24-12-19(22(13-34)26(38)35-24)20-10-17(28(31,32)33)7-8-23(20)30/h7-12,15,37H,2-6,14H2,1H3,(H,35,38)
  • InChiKey: 
    LVGRTPCFTGPHEC-UHFFFAOYSA-N

External links


44431578
CHEMBL392285

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. 23a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.21 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 577.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.71
TPSA 90.63
RB 6
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 23a BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.21
Ta Structure Name Drugbank ID
0.5787 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4413 Losmapimod DB12270
0.4390 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4381 JPC-3210 DB15609
0.4333 Talnetant DB06429
0.4286 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4226 Tazemetostat DB12887
0.4213 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4213 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4184 Garenoxacin DB06160
0.4145 CPI-1205 DB14581
0.4138 Topotecan DB01030
0.4115 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4081 Perampanel DB08883
0.4064 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID DB07265