iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 121

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc2ncnc(-c3ccccc3)c2[nH]1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H36N6O2/c1-18(29-2)27(35)33-25(20-12-7-4-8-13-20)28(36)34-15-9-14-23(34)21-16-22-26(32-21)24(31-17-30-22)19-10-5-3-6-11-19/h3,5-6,10-11,16-18,20,23,25,29,32H,4,7-9,12-15H2,1-2H3,(H,33,35)/t18-,23-,25-/m0/s1
  • InChiKey: 
    VRTPGJLBYIPJJQ-WYRQLCSISA-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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.29 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.42
TPSA 103.01
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 3 XIAP
P98170
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.35
WO2010021934 3 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.10
Ta Structure Name Drugbank ID
0.6157 Ravidasvir DB15652
0.5876 Samatasvir DB12660
0.5852 Odalasvir DB13041
0.5796 Ledipasvir DB09027
0.5618 Velpatasvir DB11613
0.5447 Acalabrutinib DB11703
0.5430 Pibrentasvir DB13878
0.5403 Daclatasvir DB09102
0.5284 Eluxadoline DB09272
0.5207 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5091 Saquinavir DB01232
0.5077 Deleobuvir DB14850
0.5046 CP-320626 DB03383
0.5024 AMD-070 DB05501
0.5023 Yohimbine DB01392