iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 555

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](CN2C(C)=O)c1c[nH]c2ccc(F)cc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-4-acetyl-6-(5-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/C24H32FN5O4/c1-12(26-4)23(33)28-21(13(2)31)24(34)29-8-7-20-22(29)18(11-30(20)14(3)32)17-10-27-19-6-5-15(25)9-16(17)19/h5-6,9-10,12-13,18,20-22,26-27,31H,7-8,11H2,1-4H3,(H,28,33)/t12-,13+,18+,20+,21-,22+/m0/s1
  • InChiKey: 
    SXVKJGMKGQEWHR-VPZIORFKSA-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. 74

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 473.24 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP -0.68
TPSA 117.77
RB 6
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 74 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.8276 Murepavadin DB14777
0.8014 Somatoprim DB12777
0.7929 Gramicidin D DB00027
0.7394 Tifuvirtide DB05413
0.7303 BQ-123 DB12054
0.7244 Anamorelin DB06645
0.7192 LTX-315 DB12748
0.7066 Nerofe DB14786
0.7030 Abarelix DB00106
0.6933 Oglufanide DB05779
0.6932 Acyline DB11906
0.6882 Barusiban DB12292
0.6872 Somatostatin DB09099
0.6860 Edratide DB15272
0.6860 Octreotide DB00104