iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 942

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1nccc(Cl)n1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-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/C30H37ClFN7O2/c1-17(33-2)28(40)37-26(18-6-4-3-5-7-18)29(41)38-13-11-24-27(38)22(16-39(24)30-34-12-10-25(31)36-30)21-15-35-23-14-19(32)8-9-20(21)23/h8-10,12,14-15,17-18,22,24,26-27,33,35H,3-7,11,13,16H2,1-2H3,(H,37,40)/t17-,22+,24+,26-,27+/m0/s1
  • InChiKey: 
    KPUHMPYXULUJMR-DATVJGKJSA-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. 76

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 581.27 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.96
TPSA 106.25
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 76 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6425 Anamorelin DB06645
0.6331 LTX-315 DB12748
0.6215 Omiganan DB06610
0.6140 Gramicidin D DB00027
0.6111 Murepavadin DB14777
0.6089 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
0.6089 BQ-123 DB12054
0.6023 Ilomastat DB02255
0.6000 Somatoprim DB12777
0.5938 Relamorelin DB12678
0.5905 Bremelanotide DB11653
0.5879 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
0.5838 Tifuvirtide DB05413
0.5773 Abarelix DB00106
0.5736 Nerofe DB14786