iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 327

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-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-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C23H32FN5O3/c1-12(25-3)22(30)28-20(13(2)32-4)23(31)29-8-7-18-21(29)17(11-26-18)16-10-27-19-9-14(24)5-6-15(16)19/h5-6,9-10,12-13,17-18,20-21,25-27H,7-8,11H2,1-4H3,(H,28,30)/t12-,13+,17+,18+,20-,21+/m0/s1
  • InChiKey: 
    HENNERANMADGEW-LDRJCMAXSA-N

External links


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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 35

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 445.25 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 0.25
TPSA 98.49
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
WO2010033531 35 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7947 Murepavadin DB14777
0.7697 Somatoprim DB12777
0.7603 Gramicidin D DB00027
0.7134 Tifuvirtide DB05413
0.7081 Anamorelin DB06645
0.7025 BQ-123 DB12054
0.6908 LTX-315 DB12748
0.6862 Birinapant DB11782
0.6823 Daptomycin DB00080
0.6821 Nerofe DB14786
0.6784 Abarelix DB00106
0.6686 Acyline DB11906
0.6667 Oglufanide DB05779
0.6649 Somatostatin DB09099
0.6648 Barusiban DB12292