iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 840

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)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-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C27H34FN7O3/c1-15(29-3)25(36)33-23(16(2)38-4)26(37)34-11-8-22-24(34)20(14-35(22)27-30-9-5-10-31-27)19-13-32-21-12-17(28)6-7-18(19)21/h5-7,9-10,12-13,15-16,20,22-24,29,32H,8,11,14H2,1-4H3,(H,33,36)/t15-,16+,20+,22+,23-,24+/m0/s1
  • InChiKey: 
    CMSYQZGHODNIEK-WCBDEGHASA-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. 83

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 523.27 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 1.39
TPSA 115.48
RB 8
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 83 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7018 Murepavadin DB14777
0.6802 Somatoprim DB12777
0.6687 Gramicidin D DB00027
0.6601 Birinapant DB11782
0.6474 Tifuvirtide DB05413
0.6368 Nerofe DB14786
0.6328 BQ-123 DB12054
0.6298 Anamorelin DB06645
0.6256 Daptomycin DB00080
0.6244 Zilucoplan DB15636
0.6205 Edratide DB15272
0.6106 Bremelanotide DB11653
0.6105 LTX-315 DB12748
0.6092 Oglufanide DB05779
0.6073 Abarelix DB00106