iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1941

Identifiers

  • Canonical SMILES: 
    CC1(C)NC(=O)N(CC(COc2ccc(cc2)-c2ccc(OC(F)(F)F)cc2)=NO)C1=O
  • IUPAC name: 
    3-[2-(hydroxyimino)-3-{[4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]oxy}propyl]-5,5-dimethylimidazolidine-2,4-dione
  • InChi: 
    InChI=1S/C21H20F3N3O5/c1-20(2)18(28)27(19(29)25-20)11-15(26-30)12-31-16-7-3-13(4-8-16)14-5-9-17(10-6-14)32-21(22,23)24/h3-10,30H,11-12H2,1-2H3,(H,25,29)
  • InChiKey: 
    XRXOKKLROFIKEH-UHFFFAOYSA-N

External links


75027038

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.00 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 451.14 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.19
TPSA 103.29
RB 8
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 4 BIRC5
O15392
Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 5.00
Ta Structure Name Drugbank ID
0.4503 Lopinavir DB01601
0.4342 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.4318 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4311 Caspofungin DB00520
0.4295 Idanpramine DB13276
0.4278 Aminocandin DB05128
0.4259 {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid DB02436
0.4188 Anidulafungin DB00362
0.4143 Xamoterol DB13781
0.4079 BMS-817399 DB14941
0.4074 Imidapril DB11783
0.4049 Ulimorelin DB12128
0.4026 Rotigaptide DB13067
0.4011 GW-559090 DB06508
0.4000 talactoferrin alpha DB05426