iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 376

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](CN2S(C)(=O)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-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/C24H34FN5O5S/c1-13(26-3)23(31)28-21(14(2)35-4)24(32)29-9-8-20-22(29)18(12-30(20)36(5,33)34)17-11-27-19-10-15(25)6-7-16(17)19/h6-7,10-11,13-14,18,20-22,26-27H,8-9,12H2,1-5H3,(H,28,31)/t13-,14+,18+,20+,21-,22+/m0/s1
  • InChiKey: 
    GUXRETPOEXGXRG-ZVQSEYJXSA-N

External links


45137950

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 58

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 523.23 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP -0.54
TPSA 123.84
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 58 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6742 Murepavadin DB14777
0.6536 Somatoprim DB12777
0.6416 Gramicidin D DB00027
0.6162 Tifuvirtide DB05413
0.6075 Birinapant DB11782
0.6064 Anamorelin DB06645
0.6055 Daptomycin DB00080
0.6000 BQ-123 DB12054
0.5952 Somatostatin DB09099
0.5920 Barusiban DB12292
0.5911 Octreotide DB00104
0.5900 Nerofe DB14786
0.5874 Pentetreotide DB12602
0.5866 LTX-315 DB12748
0.5859 Abarelix DB00106