iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1269

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2nc(C)nc(-c3ccccc3)c2[nH]1
  • IUPAC name: 
    (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
  • InChi: 
    InChI=1S/C28H36N6O3/c1-17(29-3)27(35)33-25(20-11-14-37-15-12-20)28(36)34-13-7-10-23(34)21-16-22-26(32-21)24(31-18(2)30-22)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23,25,29,32H,7,10-15H2,1-3H3,(H,33,35)/t17-,23-,25-/m0/s1
  • InChiKey: 
    WGKXDYSPPZULLI-XPEQFSOGSA-N

External links


46175994

External search

Bibliography (1)

Publication Name
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 504.28 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.15
TPSA 112.24
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 6 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.95
WO2010021934 6 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.70
Ta Structure Name Drugbank ID
0.6205 Ravidasvir DB15652
0.5985 Samatasvir DB12660
0.5846 Velpatasvir DB11613
0.5787 Ledipasvir DB09027
0.5498 Odalasvir DB13041
0.5391 Acalabrutinib DB11703
0.5359 Eluxadoline DB09272
0.5339 Daclatasvir DB09102
0.5261 Pibrentasvir DB13878
0.5022 Delanzomib DB11956
0.4983 Elbasvir DB11574
0.4926 Deleobuvir DB14850
0.4917 Nemorexant DB15031
0.4914 Yohimbine DB01392
0.4892 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191