iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 743

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc2nc(C)nc(-c3ccccc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2-methyl-4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H38N6O2/c1-18(30-3)28(36)34-26(21-13-8-5-9-14-21)29(37)35-16-10-15-24(35)22-17-23-27(33-22)25(32-19(2)31-23)20-11-6-4-7-12-20/h4,6-7,11-12,17-18,21,24,26,30,33H,5,8-10,13-16H2,1-3H3,(H,34,36)/t18-,24-,26-/m0/s1
  • InChiKey: 
    ZVPVIPFQUZCXOZ-SQOVJYTMSA-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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.04 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 502.31 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.83
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 5 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.29
WO2010021934 5 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.04
Ta Structure Name Drugbank ID
0.6359 Ravidasvir DB15652
0.6046 Samatasvir DB12660
0.5976 Ledipasvir DB09027
0.5837 Odalasvir DB13041
0.5725 Velpatasvir DB11613
0.5564 Acalabrutinib DB11703
0.5467 Daclatasvir DB09102
0.5423 Pibrentasvir DB13878
0.5411 Eluxadoline DB09272
0.5204 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5136 Delanzomib DB11956
0.5133 Deleobuvir DB14850
0.5071 Elbasvir DB11574
0.5022 Saquinavir DB01232
0.5022 Yohimbine DB01392