iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1185

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1ncccn1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C30H38FN7O2/c1-18(32-2)28(39)36-26(19-7-4-3-5-8-19)29(40)37-14-11-25-27(37)23(17-38(25)30-33-12-6-13-34-30)22-16-35-24-15-20(31)9-10-21(22)24/h6,9-10,12-13,15-16,18-19,23,25-27,32,35H,3-5,7-8,11,14,17H2,1-2H3,(H,36,39)/t18-,23+,25+,26-,27+/m0/s1
  • InChiKey: 
    JEDNTWBYHJWUQC-BTXMXBEGSA-N

External links


45138704

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 75

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 547.31 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.13
TPSA 106.25
RB 7
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 75 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6886 Anamorelin DB06645
0.6815 LTX-315 DB12748
0.6667 Omiganan DB06610
0.6604 Gramicidin D DB00027
0.6548 Murepavadin DB14777
0.6429 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
0.6429 BQ-123 DB12054
0.6429 Somatoprim DB12777
0.6364 Ilomastat DB02255
0.6199 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
0.6135 Macimorelin DB13074
0.6129 Tifuvirtide DB05413
0.6066 Relamorelin DB12678
0.6040 Birinapant DB11782
0.6022 Nerofe DB14786