iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 455

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](CN2S(C)(=O)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-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/C23H32FN5O5S/c1-12(25-3)22(31)27-20(13(2)30)23(32)28-8-7-19-21(28)17(11-29(19)35(4,33)34)16-10-26-18-9-14(24)5-6-15(16)18/h5-6,9-10,12-13,17,19-21,25-26,30H,7-8,11H2,1-4H3,(H,27,31)/t12-,13+,17+,19+,20-,21+/m0/s1
  • InChiKey: 
    JXUIGLHCEGAMQB-GRTPDYHRSA-N

External links


45138107

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 56

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 509.21 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP -1.18
TPSA 134.84
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 56 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6977 Murepavadin DB14777
0.6763 Somatoprim DB12777
0.6647 Gramicidin D DB00027
0.6354 Tifuvirtide DB05413
0.6264 Anamorelin DB06645
0.6201 BQ-123 DB12054
0.6172 Birinapant DB11782
0.6128 Somatostatin DB09099
0.6103 Barusiban DB12292
0.6091 Octreotide DB00104
0.6082 Nerofe DB14786
0.6069 LTX-315 DB12748
0.6050 Pentetreotide DB12602
0.6042 Abarelix DB00106
0.6030 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758