iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 275

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2Cc1ncc(C)s1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C31H41FN6O2S/c1-18-14-35-27(41-18)17-37-16-24(23-15-34-25-13-21(32)9-10-22(23)25)29-26(37)11-12-38(29)31(40)28(20-7-5-4-6-8-20)36-30(39)19(2)33-3/h9-10,13-15,19-20,24,26,28-29,33-34H,4-8,11-12,16-17H2,1-3H3,(H,36,39)/t19-,24+,26+,28-,29+/m0/s1
  • InChiKey: 
    OIGOMRZKAWMDEY-UQCFCHBKSA-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. 23

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 580.30 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.59
TPSA 93.36
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 23 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6126 Anamorelin DB06645
0.5926 Omiganan DB06610
0.5847 LTX-315 DB12748
0.5764 Relamorelin DB12678
0.5751 Murepavadin DB14777
0.5648 BQ-123 DB12054
0.5591 Gramicidin D DB00027
0.5579 Ilomastat DB02255
0.5567 Somatoprim DB12777
0.5538 Macimorelin DB13074
0.5487 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
0.5472 LTX-109 DB12711
0.5459 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
0.5450 Tifuvirtide DB05413
0.5430 Dolastatin 10 DB12730