iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 798

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C1CCCCC1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclohexyl-6-(6-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/C32H46FN5O2/c1-20(34-2)31(39)36-29(21-9-5-3-6-10-21)32(40)37-16-15-28-30(37)26(19-38(28)23-11-7-4-8-12-23)25-18-35-27-17-22(33)13-14-24(25)27/h13-14,17-18,20-21,23,26,28-30,34-35H,3-12,15-16,19H2,1-2H3,(H,36,39)/t20-,26+,28+,29-,30+/m0/s1
  • InChiKey: 
    AIAKVHUWMBPSCS-KKQAPILSSA-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. 20

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 551.36 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.28
TPSA 80.47
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 20 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7877 Anamorelin DB06645
0.7868 LTX-315 DB12748
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
0.6852 Relamorelin DB12678
0.6707 Tifuvirtide DB05413
0.6554 TC-6987 DB14854
0.6506 Vapreotide DB04894