iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 614

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2Cc1ccccc1)c1c[nH]c2cc(F)ccc12)C(C)(C)C
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-benzyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C31H40FN5O2/c1-19(33-5)29(38)35-28(31(2,3)4)30(39)37-14-13-26-27(37)24(18-36(26)17-20-9-7-6-8-10-20)23-16-34-25-15-21(32)11-12-22(23)25/h6-12,15-16,19,24,26-28,33-34H,13-14,17-18H2,1-5H3,(H,35,38)/t19-,24+,26+,27+,28+/m0/s1
  • InChiKey: 
    OAVXEGREUOPHCE-IFENCWOESA-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. 104

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 533.32 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.72
TPSA 80.47
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 104 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7651 Anamorelin DB06645
0.7500 LTX-315 DB12748
0.7254 Gramicidin D DB00027
0.7152 Murepavadin DB14777
0.7067 Omiganan DB06610
0.7034 TC-6987 DB14854
0.6960 Ilomastat DB02255
0.6944 Macimorelin DB13074
0.6908 BQ-123 DB12054
0.6908 Somatoprim DB12777
0.6797 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
0.6753 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
0.6667 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6616 Indoramin DB08950
0.6566 Relamorelin DB12678