iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 224

Identifiers

  • Canonical SMILES: 
    CO[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1cn(Cc2ccccc2)c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S,3R)-1-[(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]-3-methoxy-1-oxobutan-2-yl]-2-aminopropanamide
  • InChi: 
    InChI=1S/C29H36FN5O3/c1-17(31)28(36)33-26(18(2)38-3)29(37)35-12-11-24-27(35)22(14-32-24)23-16-34(15-19-7-5-4-6-8-19)25-13-20(30)9-10-21(23)25/h4-10,13,16-18,22,24,26-27,32H,11-12,14-15,31H2,1-3H3,(H,33,36)/t17-,18+,22+,24+,26-,27+/m0/s1
  • InChiKey: 
    LDUBECIZUPSFRT-BQDWDSRNSA-N

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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 93

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 521.28 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 1.77
TPSA 101.62
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 93 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7453 Murepavadin DB14777
0.7222 Somatoprim DB12777
0.7115 Gramicidin D DB00027
0.6833 Tifuvirtide DB05413
0.6807 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
0.6667 Anamorelin DB06645
0.6650 Daptomycin DB00080
0.6607 BQ-123 DB12054
0.6538 Nerofe DB14786
0.6515 Birinapant DB11782
0.6500 Abarelix DB00106
0.6482 LTX-315 DB12748
0.6471 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
0.6404 Acyline DB11906
0.6364 Oglufanide DB05779