iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 867

Identifiers

  • Canonical SMILES: 
    CCOC(=O)CN1C[C@@H]([C@@H]2[C@H]1CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    ethyl 2-[(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
  • InChi: 
    InChI=1S/C30H42FN5O4/c1-4-40-26(37)17-35-16-23(22-15-33-24-14-20(31)10-11-21(22)24)28-25(35)12-13-36(28)30(39)27(19-8-6-5-7-9-19)34-29(38)18(2)32-3/h10-11,14-15,18-19,23,25,27-28,32-33H,4-9,12-13,16-17H2,1-3H3,(H,34,38)/t18-,23+,25+,27-,28+/m0/s1
  • InChiKey: 
    VCUHEWXBDBSJOB-SXVHJFGSSA-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. 41

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 555.32 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.47
TPSA 106.77
RB 10
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 41 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7551 Gramicidin D DB00027
0.7436 Murepavadin DB14777
0.7308 Somatoprim DB12777
0.7143 Anamorelin DB06645
0.7086 LTX-315 DB12748
0.6897 Tifuvirtide DB05413
0.6788 Daptomycin DB00080
0.6770 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6770 BQ-123 DB12054
0.6708 Omiganan DB06610
0.6604 Ilomastat DB02255
0.6591 Nerofe DB14786
0.6519 Oglufanide DB05779
0.6517 Barusiban DB12292
0.6477 Birinapant DB11782