iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 446

Identifiers

  • Canonical SMILES:
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1
  • IUPAC name:
    (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
  • InChi:
    InChI=1S/C28H35N5O3/c1-18(29-2)27(34)32-26(20-11-15-36-16-12-20)28(35)33-14-6-9-23(33)22-17-21-10-13-30-24(25(21)31-22)19-7-4-3-5-8-19/h3-5,7-8,10,13,17-18,20,23,26,29,31H,6,9,11-12,14-16H2,1-2H3,(H,32,34)/t18-,23-,26-/m0/s1
  • InChiKey:
    IKVUPSWUHVVHKV-WMDMVVLCSA-N

External links


46175910

External search

Bibliography (1)

Publication Name
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.04 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.27 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.05
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 1 XIAP
P98170

Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.29
WO2010021934 1 XIAP
P98170

Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.04
Ta Structure Name Drugbank ID
0.5413 Ravidasvir DB15652
0.5317 Delanzomib DB11956
0.5310 Samatasvir DB12660
0.5303 Velpatasvir DB11613
0.5169 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.5146 Daclatasvir DB09102
0.5144 Indinavir DB00224
0.5142 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.5118 Yohimbine DB01392
0.5114 Odalasvir DB13041
0.5081 Ledipasvir DB09027
0.5045 Eluxadoline DB09272
0.4928 CP-320626 DB03383
0.4883 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4870 Metoserpate DB11530