iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 10

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](CN2c1ncccn1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-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/C26H32FN7O3/c1-14(28-3)24(36)32-22(15(2)35)25(37)33-10-7-21-23(33)19(13-34(21)26-29-8-4-9-30-26)18-12-31-20-11-16(27)5-6-17(18)20/h4-6,8-9,11-12,14-15,19,21-23,28,31,35H,7,10,13H2,1-3H3,(H,32,36)/t14-,15+,19+,21+,22-,23+/m0/s1
  • InChiKey: 
    BSULVKBAPZHEJF-ZKQQCHMPSA-N

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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 82

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 509.26 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 0.74
TPSA 126.48
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 82 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7273 Murepavadin DB14777
0.7048 Somatoprim DB12777
0.6938 Gramicidin D DB00027
0.6717 Birinapant DB11782
0.6685 Tifuvirtide DB05413
0.6576 Nerofe DB14786
0.6550 BQ-123 DB12054
0.6514 Anamorelin DB06645
0.6402 Edratide DB15272
0.6325 LTX-315 DB12748
0.6310 Oglufanide DB05779
0.6287 Bremelanotide DB11653
0.6270 Abarelix DB00106
0.6243 Barusiban DB12292
0.6230 Octreotide DB00104