iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 799

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3Cl)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(2R)-2-[7-(2-chlorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H34ClN5O3/c1-17(30-2)27(35)33-25(18-10-14-37-15-11-18)28(36)34-13-5-8-23(34)22-16-19-9-12-31-26(24(19)32-22)20-6-3-4-7-21(20)29/h3-4,6-7,9,12,16-18,23,25,30,32H,5,8,10-11,13-15H2,1-2H3,(H,33,35)/t17-,23-,25-/m0/s1
  • InChiKey: 
    VBAQGNWLWUEVKO-XPEQFSOGSA-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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 523.24 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.65
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 11 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.17
WO2010021934 11 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.92
Ta Structure Name Drugbank ID
0.5275 Velpatasvir DB11613
0.5240 Ravidasvir DB15652
0.5167 Samatasvir DB12660
0.5069 Delanzomib DB11956
0.5046 CP-320626 DB03383
0.4977 Daclatasvir DB09102
0.4942 Ledipasvir DB09027
0.4894 Eluxadoline DB09272
0.4892 Odalasvir DB13041
0.4888 Yohimbine DB01392
0.4884 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4864 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.4844 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.4842 Indinavir DB00224
0.4766 Nemorexant DB15031