iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 89

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1cn(Cc2ccccc2)c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C33H42FN5O2/c1-21(35-2)32(40)37-30(23-11-7-4-8-12-23)33(41)39-16-15-28-31(39)26(18-36-28)27-20-38(19-22-9-5-3-6-10-22)29-17-24(34)13-14-25(27)29/h3,5-6,9-10,13-14,17,20-21,23,26,28,30-31,35-36H,4,7-8,11-12,15-16,18-19H2,1-2H3,(H,37,40)/t21-,26+,28+,30-,31+/m0/s1
  • InChiKey: 
    YGUSRFZFDFCZNV-LJFYZJGBSA-N

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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 91

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 559.33 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.05
TPSA 78.40
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 91 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7372 Anamorelin DB06645
0.7329 LTX-315 DB12748
0.7320 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
0.7273 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
0.6980 Gramicidin D DB00027
0.6923 Omiganan DB06610
0.6899 Murepavadin DB14777
0.6818 Ilomastat DB02255
0.6772 Somatoprim DB12777
0.6667 BQ-123 DB12054
0.6579 Macimorelin DB13074
0.6454 Relamorelin DB12678
0.6420 Tifuvirtide DB05413
0.6387 Tivantinib DB12200
0.6346 TC-6987 DB14854