iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1967

Identifiers

  • Canonical SMILES: 
    CN(Cc1cc(Cl)cc(c1O)-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1)C(=O)C1CCN(CC1)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]-1-cyclohexanecarbonyl-N-methylpiperidine-4-carboxamide
  • InChi: 
    InChI=1S/C34H33Cl2F3N4O4/c1-42(32(46)20-9-11-43(12-10-20)33(47)19-5-3-2-4-6-19)18-21-13-23(35)15-26(30(21)44)29-16-24(27(17-40)31(45)41-29)25-14-22(34(37,38)39)7-8-28(25)36/h7-8,13-16,19-20,44H,2-6,9-12,18H2,1H3,(H,41,45)
  • InChiKey: 
    XYNFLQKEZVDXRD-UHFFFAOYSA-N

External links


44431598
CHEMBL234421

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. 25c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 7.00 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 688.18 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 5.42
TPSA 110.94
RB 7
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 25c BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.5561 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4450 Losmapimod DB12270
0.4429 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4310 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4304 CPI-1205 DB14581
0.4264 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4253 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4240 Talnetant DB06429
0.4220 JPC-3210 DB15609
0.4163 Garenoxacin DB06160
0.4095 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4089 Tazemetostat DB12887
0.4044 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID DB07265
0.4027 Topotecan DB01030
0.3993 Batefenterol DB12526