iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 209

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(C)=O)c1c[nH]c2ccc(F)cc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-acetyl-6-(5-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H38FN5O3/c1-16(30-3)27(36)32-25(18-7-5-4-6-8-18)28(37)33-12-11-24-26(33)22(15-34(24)17(2)35)21-14-31-23-10-9-19(29)13-20(21)23/h9-10,13-14,16,18,22,24-26,30-31H,4-8,11-12,15H2,1-3H3,(H,32,36)/t16-,22+,24+,25-,26+/m0/s1
  • InChiKey: 
    HZWDCTNCVYXQNO-ONBGBDQZSA-N

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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 70

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 511.30 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 1.71
TPSA 97.54
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 70 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7868 LTX-315 DB12748
0.7755 Anamorelin DB06645
0.7482 Gramicidin D DB00027
0.7397 Omiganan DB06610
0.7365 Murepavadin DB14777
0.7292 Ilomastat DB02255
0.7230 Somatoprim DB12777
0.7114 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
0.7114 BQ-123 DB12054
0.7067 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
0.7042 Macimorelin DB13074
0.6748 Relamorelin DB12678
0.6707 Tifuvirtide DB05413
0.6506 Vapreotide DB04894
0.6443 TC-6987 DB14854