iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 164

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(C)=O)c1c[nH]c2ccc(F)cc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-4-acetyl-6-(5-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C25H34FN5O4/c1-13(27-4)24(33)29-22(14(2)35-5)25(34)30-9-8-21-23(30)19(12-31(21)15(3)32)18-11-28-20-7-6-16(26)10-17(18)20/h6-7,10-11,13-14,19,21-23,27-28H,8-9,12H2,1-5H3,(H,29,33)/t13-,14+,19+,21+,22-,23+/m0/s1
  • InChiKey: 
    DSEMMSTVFNYAGH-ZPTGBFNDSA-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. 71

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 487.26 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP -0.03
TPSA 106.77
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 71 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
0.7025 BQ-123 DB12054
0.6975 Anamorelin DB06645
0.6908 LTX-315 DB12748
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
0.6629 Edratide DB15272