iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1474

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](COC)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)-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-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C23H32FN5O5S/c1-13(25-2)22(30)27-19(12-34-3)23(31)28-8-7-20-21(28)17(11-29(20)35(4,32)33)16-10-26-18-9-14(24)5-6-15(16)18/h5-6,9-10,13,17,19-21,25-26H,7-8,11-12H2,1-4H3,(H,27,30)/t13-,17+,19-,20+,21+/m0/s1
  • InChiKey: 
    HSCXISVLAJBCNE-JOVVQPSQSA-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. 54

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 509.21 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP -0.95
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 54 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6685 Murepavadin DB14777
0.6480 Somatoprim DB12777
0.6358 Gramicidin D DB00027
0.6111 Tifuvirtide DB05413
0.6028 Birinapant DB11782
0.6011 Anamorelin DB06645
0.6009 Daptomycin DB00080
0.5946 BQ-123 DB12054
0.5905 Somatostatin DB09099
0.5871 Barusiban DB12292
0.5862 Octreotide DB00104
0.5850 Nerofe DB14786
0.5825 Pentetreotide DB12602
0.5810 LTX-315 DB12748
0.5808 Abarelix DB00106