iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 379

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc2nc(C)nc(-c3ccc(F)cc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H37FN6O2/c1-17(31-3)28(37)35-26(19-8-5-4-6-9-19)29(38)36-15-7-10-24(36)22-16-23-27(34-22)25(33-18(2)32-23)20-11-13-21(30)14-12-20/h11-14,16-17,19,24,26,31,34H,4-10,15H2,1-3H3,(H,35,37)/t17-,24-,26-/m0/s1
  • InChiKey: 
    TYDJCKSIBXIJAZ-CIHKJSBTSA-N

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Bibliography (1)

Publication Name
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 520.30 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.97
TPSA 103.01
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 9 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.44
WO2010021934 9 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.19
Ta Structure Name Drugbank ID
0.6161 Ravidasvir DB15652
0.5887 Samatasvir DB12660
0.5873 Ledipasvir DB09027
0.5727 Odalasvir DB13041
0.5580 Velpatasvir DB11613
0.5572 Pibrentasvir DB13878
0.5412 Acalabrutinib DB11703
0.5294 Daclatasvir DB09102
0.5252 Eluxadoline DB09272
0.5157 CP-320626 DB03383
0.5044 Delanzomib DB11956
0.5044 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5000 Deleobuvir DB14850
0.5000 Atorvastatin DB01076
0.4948 Elbasvir DB11574