iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 800

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](CN2Cc1ccccc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-4-benzyl-6-(6-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/C30H38FN5O3/c1-18(32-3)29(37)34-27(19(2)39-4)30(38)36-13-12-26-28(36)24(17-35(26)16-20-8-6-5-7-9-20)23-15-33-25-14-21(31)10-11-22(23)25/h5-11,14-15,18-19,24,26-28,32-33H,12-13,16-17H2,1-4H3,(H,34,37)/t18-,19+,24+,26+,27-,28+/m0/s1
  • InChiKey: 
    BQEJJGQMXOLBIV-ZABNDPDXSA-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. 100

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 535.30 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.46
TPSA 89.70
RB 9
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 100 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7643 Murepavadin DB14777
0.7405 Somatoprim DB12777
0.7303 Gramicidin D DB00027
0.6893 Tifuvirtide DB05413
0.6826 Anamorelin DB06645
0.6768 BQ-123 DB12054
0.6650 Birinapant DB11782
0.6646 LTX-315 DB12748
0.6616 Daptomycin DB00080
0.6592 Nerofe DB14786
0.6554 Abarelix DB00106
0.6457 Acyline DB11906
0.6440 Somatostatin DB09099
0.6429 Barusiban DB12292
0.6420 Oglufanide DB05779