iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 148

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](O)[C@@H]2[C@H]1[C@H](CN2C(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    benzyl (3S,3aR,6R,6aS)-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
  • InChi: 
    InChI=1S/C34H42FN5O5/c1-20(36-2)32(42)38-29(22-11-7-4-8-12-22)33(43)39-18-28(41)31-30(39)26(25-16-37-27-15-23(35)13-14-24(25)27)17-40(31)34(44)45-19-21-9-5-3-6-10-21/h3,5-6,9-10,13-16,20,22,26,28-31,36-37,41H,4,7-8,11-12,17-19H2,1-2H3,(H,38,42)/t20-,26+,28+,29-,30+,31+/m0/s1
  • InChiKey: 
    CUILELPBYISBOE-YHOHHSIDSA-N

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Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 84

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 619.32 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 3.37
TPSA 127.00
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 84 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6740 Murepavadin DB14777
0.6667 Tifuvirtide DB05413
0.6631 Metergoline DB13520
0.6630 Somatoprim DB12777
0.6613 [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester DB02128
0.6607 Dihydroergotamine DB00320
0.6589 Nepadutant DB12538
0.6564 Nerofe DB14786
0.6549 Dihydroergocristine DB13345
0.6473 Dihydroergocornine DB11273
0.6473 Dihydro-alpha-ergocryptine DB11274
0.6473 Epicriptine DB11275
0.6400 Edratide DB15272
0.6384 Pasireotide DB06663
0.6359 Daptomycin DB00080