iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 757

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(=O)c1ccccc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-benzoyl-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/C33H40FN5O3/c1-20(35-2)31(40)37-29(21-9-5-3-6-10-21)33(42)38-16-15-28-30(38)26(19-39(28)32(41)22-11-7-4-8-12-22)25-18-36-27-17-23(34)13-14-24(25)27/h4,7-8,11-14,17-18,20-21,26,28-30,35-36H,3,5-6,9-10,15-16,19H2,1-2H3,(H,37,40)/t20-,26+,28+,29-,30+/m0/s1
  • InChiKey: 
    QGAXZHDXCGARPN-KKQAPILSSA-N

External links


45137797

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 38

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 573.31 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.57
TPSA 97.54
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 38 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7419 Anamorelin DB06645
0.7379 LTX-315 DB12748
0.7162 TC-6987 DB14854
0.7078 Omiganan DB06610
0.7027 Gramicidin D DB00027
0.6943 Murepavadin DB14777
0.6863 Ilomastat DB02255
0.6815 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
0.6815 Somatoprim DB12777
0.6772 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
0.6709 BQ-123 DB12054
0.6642 Indoramin DB08950
0.6622 Macimorelin DB13074
0.6491 Relamorelin DB12678
0.6474 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724