iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 603

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1c[nH]c2ccccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14+,17+,19+,20-,21+/m0/s1
  • InChiKey: 
    MOIZOMCYPKFWQB-OBJVCPEASA-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. 90

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 427.26 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 0.21
TPSA 98.49
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 90 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.8392 Murepavadin DB14777
0.8125 Somatoprim DB12777
0.8044 Gramicidin D DB00027
0.7485 Tifuvirtide DB05413
0.7400 BQ-123 DB12054
0.7338 Anamorelin DB06645
0.7292 LTX-315 DB12748
0.7152 Nerofe DB14786
0.7120 Daptomycin DB00080
0.7117 Abarelix DB00106
0.7027 Oglufanide DB05779
0.7019 Acyline DB11906
0.6964 Barusiban DB12292
0.6948 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6941 Edratide DB15272