iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1456

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccc(F)cc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[7-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H36FN5O2/c1-18(31-2)28(36)34-27(19-7-4-3-5-8-19)29(37)35-16-6-9-24(35)23-17-21-14-15-32-25(26(21)33-23)20-10-12-22(30)13-11-20/h10-15,17-19,24,27,31,33H,3-9,16H2,1-2H3,(H,34,36)/t18-,24-,27-/m0/s1
  • InChiKey: 
    CIOYSHZYPAWBCS-HNEHEIDXSA-N

External links


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External search

Bibliography (1)

Publication Name
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. 10

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.99 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 505.29 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.88
TPSA 90.12
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010021934 10 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.24
WO2010021934 10 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.99
Ta Structure Name Drugbank ID
0.5321 Ravidasvir DB15652
0.5302 Odalasvir DB13041
0.5294 Delanzomib DB11956
0.5271 CP-320626 DB03383
0.5233 Samatasvir DB12660
0.5220 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.5122 Ledipasvir DB09027
0.5072 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5048 Daclatasvir DB09102
0.5048 Indinavir DB00224
0.5024 Saquinavir DB01232
0.5024 Yohimbine DB01392
0.5000 Velpatasvir DB11613
0.4961 Pibrentasvir DB13878
0.4914 Birinapant DB11782