iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 828

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)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-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H36FN5O3/c1-17(31-3)28(37)33-26(18(2)36)29(38)35-12-11-25-27(35)23(16-34(25)15-19-7-5-4-6-8-19)22-14-32-24-13-20(30)9-10-21(22)24/h4-10,13-14,17-18,23,25-27,31-32,36H,11-12,15-16H2,1-3H3,(H,33,37)/t17-,18+,23+,25+,26-,27+/m0/s1
  • InChiKey: 
    IPIQVYSBOBDVOV-ZXXJXHPYSA-N

External links


45136917

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 101

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 521.28 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 1.82
TPSA 100.70
RB 8
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 101 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
0.6821 Nerofe DB14786
0.6784 Abarelix DB00106
0.6772 Birinapant DB11782
0.6686 Acyline DB11906
0.6667 Oglufanide DB05779
0.6649 Somatostatin DB09099
0.6648 Barusiban DB12292
0.6629 Edratide DB15272