iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1443

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccc(F)cc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(2S)-2-[7-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H34FN5O3/c1-17(30-2)27(35)33-26(19-10-14-37-15-11-19)28(36)34-13-3-4-23(34)22-16-20-9-12-31-24(25(20)32-22)18-5-7-21(29)8-6-18/h5-9,12,16-17,19,23,26,30,32H,3-4,10-11,13-15H2,1-2H3,(H,33,35)/t17-,23-,26-/m0/s1
  • InChiKey: 
    COPJQDWIQBWWSM-RUJAXMSRSA-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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.26 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.19
TPSA 99.35
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 7 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.32
WO2010021934 7 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.07
Ta Structure Name Drugbank ID
0.5244 Ravidasvir DB15652
0.5213 Delanzomib DB11956
0.5170 Samatasvir DB12660
0.5166 Velpatasvir DB11613
0.5118 CP-320626 DB03383
0.5047 Indinavir DB00224
0.5046 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.5022 Odalasvir DB13041
0.5000 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.5000 Ledipasvir DB09027
0.4976 Daclatasvir DB09102
0.4954 Yohimbine DB01392
0.4892 Eluxadoline DB09272
0.4847 Pibrentasvir DB13878
0.4792 Birinapant DB11782