iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1117

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C21H28FN5O3/c1-11(23-2)20(29)26-18(10-28)21(30)27-6-5-16-19(27)15(9-24-16)14-8-25-17-7-12(22)3-4-13(14)17/h3-4,7-8,11,15-16,18-19,23-25,28H,5-6,9-10H2,1-2H3,(H,26,29)/t11-,15+,16+,18-,19+/m0/s1
  • InChiKey: 
    WTJGBUUVVFMREW-RJAMUQGESA-N

External links


45137489

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 417.22 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP -0.81
TPSA 109.49
RB 6
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
WO2010033531 33 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.8207 Murepavadin DB14777
0.7945 Somatoprim DB12777
0.7857 Gramicidin D DB00027
0.7333 Tifuvirtide DB05413
0.7290 Anamorelin DB06645
0.7237 BQ-123 DB12054
0.7123 LTX-315 DB12748
0.7006 Nerofe DB14786
0.6970 Abarelix DB00106
0.6940 Birinapant DB11782
0.6871 Acyline DB11906
0.6867 Oglufanide DB05779
0.6824 Barusiban DB12292
0.6816 Somatostatin DB09099
0.6802 Edratide DB15272