iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 247

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](COC)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1ncccn1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-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-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C26H32FN7O3/c1-15(28-2)24(35)32-21(14-37-3)25(36)33-10-7-22-23(33)19(13-34(22)26-29-8-4-9-30-26)18-12-31-20-11-16(27)5-6-17(18)20/h4-6,8-9,11-12,15,19,21-23,28,31H,7,10,13-14H2,1-3H3,(H,32,35)/t15-,19+,21-,22+,23+/m0/s1
  • InChiKey: 
    NNRIFUQRJIMVER-CGLVNMBPSA-N

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Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 81

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 3
HBA + HBD 13
AlogP 0.97
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 81 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6959 Murepavadin DB14777
0.6744 Somatoprim DB12777
0.6626 Gramicidin D DB00027
0.6552 Birinapant DB11782
0.6421 Tifuvirtide DB05413
0.6316 Nerofe DB14786
0.6271 BQ-123 DB12054
0.6243 Anamorelin DB06645
0.6208 Daptomycin DB00080
0.6199 Zilucoplan DB15636
0.6154 Edratide DB15272
0.6058 Bremelanotide DB11653
0.6046 LTX-315 DB12748
0.6034 Oglufanide DB05779
0.6021 Abarelix DB00106