iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 430

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1)c1ccccc1
  • IUPAC name: 
    (2S)-2-(methylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
  • InChi: 
    InChI=1S/C29H31N5O2/c1-19(30-2)28(35)33-27(21-12-7-4-8-13-21)29(36)34-17-9-14-24(34)23-18-22-15-16-31-25(26(22)32-23)20-10-5-3-6-11-20/h3-8,10-13,15-16,18-19,24,27,30,32H,9,14,17H2,1-2H3,(H,33,35)/t19-,24-,27-/m0/s1
  • InChiKey: 
    GNHIJPSSTOTMHO-SZJUTTIESA-N

External links


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Bibliography (1)

Publication Name
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. 12

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 481.25 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.35
TPSA 90.12
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010021934 12 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.19
Ta Structure Name Drugbank ID
0.5605 Samatasvir DB12660
0.5409 Velpatasvir DB11613
0.5373 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5327 Ravidasvir DB15652
0.5300 Delanzomib DB11956
0.5220 Dirlotapide DB11399
0.5200 CP-320626 DB03383
0.5161 Eluxadoline DB09272
0.5148 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.5094 Epelsiban DB11934
0.5064 Virginiamycin S1 DB04805
0.5050 Daclatasvir DB09102
0.5026 Bortezomib DB00188
0.5025 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5024 Saquinavir DB01232