iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1228

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H37N5O2/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/h3,5-6,10-11,15-16,18-19,21,24,27,30,32H,4,7-9,12-14,17H2,1-2H3,(H,33,35)/t19-,24-,27-/m0/s1
  • InChiKey: 
    SGENREDBXSYLCE-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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.29 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.74
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 13 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.20
Ta Structure Name Drugbank ID
0.5498 Ravidasvir DB15652
0.5407 Odalasvir DB13041
0.5404 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.5404 Delanzomib DB11956
0.5378 Samatasvir DB12660
0.5248 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5226 Daclatasvir DB09102
0.5208 Ledipasvir DB09027
0.5196 Saquinavir DB01232
0.5196 Yohimbine DB01392
0.5148 Indinavir DB00224
0.5134 Velpatasvir DB11613
0.5075 CP-320626 DB03383
0.5053 AMD-070 DB05501
0.5046 Eluxadoline DB09272