iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 344

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2nc(C)nc(-c3ccc(F)cc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H35FN6O3/c1-16(30-3)27(36)34-25(19-10-13-38-14-11-19)28(37)35-12-4-5-23(35)21-15-22-26(33-21)24(32-17(2)31-22)18-6-8-20(29)9-7-18/h6-9,15-16,19,23,25,30,33H,4-5,10-14H2,1-3H3,(H,34,36)/t16-,23-,25-/m0/s1
  • InChiKey: 
    LBERDXMISASXGU-KXXXHFJOSA-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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 522.28 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.30
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 8 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.30
WO2010021934 8 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.05
Ta Structure Name Drugbank ID
0.6017 Ravidasvir DB15652
0.5830 Samatasvir DB12660
0.5699 Velpatasvir DB11613
0.5692 Ledipasvir DB09027
0.5407 Pibrentasvir DB13878
0.5401 Odalasvir DB13041
0.5247 Acalabrutinib DB11703
0.5205 Eluxadoline DB09272
0.5175 Daclatasvir DB09102
0.4978 CP-320626 DB03383
0.4936 Delanzomib DB11956
0.4864 Elbasvir DB11574
0.4846 Atorvastatin DB01076
0.4803 Deleobuvir DB14850
0.4783 BMS-986142 DB15291