iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 819

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(=O)Cc1ccccc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2-phenylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C34H42FN5O3/c1-21(36-2)33(42)38-31(23-11-7-4-8-12-23)34(43)39-16-15-29-32(39)27(26-19-37-28-18-24(35)13-14-25(26)28)20-40(29)30(41)17-22-9-5-3-6-10-22/h3,5-6,9-10,13-14,18-19,21,23,27,29,31-32,36-37H,4,7-8,11-12,15-17,20H2,1-2H3,(H,38,42)/t21-,27+,29+,31-,32+/m0/s1
  • InChiKey: 
    NHIPSDOTONPFBI-AQCPNSALSA-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. 39

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 587.33 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.55
TPSA 97.54
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 39 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7718 Anamorelin DB06645
0.7698 LTX-315 DB12748
0.7324 Gramicidin D DB00027
0.7248 Omiganan DB06610
0.7218 Murepavadin DB14777
0.7143 Ilomastat DB02255
0.7086 Somatoprim DB12777
0.6974 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
0.6974 BQ-123 DB12054
0.6928 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6897 Macimorelin DB13074
0.6727 Relamorelin DB12678
0.6588 Tifuvirtide DB05413
0.6424 TC-6987 DB14854
0.6390 Vapreotide DB04894