iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 918

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](COC)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C22H30FN5O3/c1-12(24-2)21(29)27-19(11-31-3)22(30)28-7-6-17-20(28)16(10-25-17)15-9-26-18-8-13(23)4-5-14(15)18/h4-5,8-9,12,16-17,19-20,24-26H,6-7,10-11H2,1-3H3,(H,27,29)/t12-,16+,17+,19-,20+/m0/s1
  • InChiKey: 
    WLPZHJKMURNGSN-GGSHGAKASA-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. 34

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 431.23 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP -0.17
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 34 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7881 Murepavadin DB14777
0.7632 Somatoprim DB12777
0.7534 Gramicidin D DB00027
0.7076 Tifuvirtide DB05413
0.7019 Anamorelin DB06645
0.6962 BQ-123 DB12054
0.6842 LTX-315 DB12748
0.6808 Birinapant DB11782
0.6771 Daptomycin DB00080
0.6763 Nerofe DB14786
0.6725 Abarelix DB00106
0.6627 Acyline DB11906
0.6603 Oglufanide DB05779
0.6595 Somatostatin DB09099
0.6591 Barusiban DB12292