iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 222

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(C)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-acetyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C25H34FN5O3/c1-13(2)22(29-24(33)14(3)27-5)25(34)30-9-8-21-23(30)19(12-31(21)15(4)32)18-11-28-20-10-16(26)6-7-17(18)20/h6-7,10-11,13-14,19,21-23,27-28H,8-9,12H2,1-5H3,(H,29,33)/t14-,19+,21+,22-,23+/m0/s1
  • InChiKey: 
    BJWVLAYRNLEYTQ-HCLLECIRSA-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. 61

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 471.26 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 0.84
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 61 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7972 Anamorelin DB06645
0.7836 LTX-315 DB12748
0.7574 Gramicidin D DB00027
0.7448 Murepavadin DB14777
0.7361 Omiganan DB06610
0.7254 Ilomastat DB02255
0.7246 Macimorelin DB13074
0.7192 BQ-123 DB12054
0.7192 Somatoprim DB12777
0.7075 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
0.7027 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
0.6812 Relamorelin DB12678
0.6667 Tifuvirtide DB05413
0.6621 TC-6987 DB14854
0.6533 Terguride DB13399