iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 657

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C
  • InChi: 
    InChI=1S/C30H40N4O4/c1-19(31)27(35)33-26(30(2,3)4)29(37)34-18-22(38-21-13-6-5-7-14-21)17-25(34)28(36)32-24-16-10-12-20-11-8-9-15-23(20)24/h5-9,11,13-15,19,22,24-26H,10,12,16-18,31H2,1-4H3,(H,32,36)(H,33,35)/t19-,22-,24-,25-,26+/m0/s1
  • InChiKey: 
    QJAIXZOPNXYSAA-FGDDVOGPSA-N

External links


168318143
997

External search

Bibliography (1)

Publication Name
Oost TK, Sun C, Armstrong RC, Al-Assaad AS, Betz SF, Deckwerth TL, Ding H, Elmore SW, Meadows RP, Olejniczak ET, Oleksijew A, Oltersdorf T, Rosenberg SH, Shoemaker AR, Tomaselli KJ, Zou H, Fesik SW. . Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer. Journal of medicinal chemistry. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 8.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 520.30 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 3.20
TPSA 113.76
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
15317454 10 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 8.30
Ta Structure Name Drugbank ID
1.0000 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.6815 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.6570 Aminocandin DB05128
0.6328 Anidulafungin DB00362
0.6045 N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide DB01721
0.5850 Skf 107457 DB04191
0.5828 Quinapril DB00881
0.5811 Rotigaptide DB13067
0.5790 Moexiprilat DB14210
0.5786 Moexipril DB00691
0.5769 Quinaprilat DB14217
0.5722 Inhibitor BEA388 DB04255
0.5706 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5669 RB106 DB02669
0.5668 Tavilermide DB12441