iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1258

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2NC[C@@H]([C@@H]12)c1c[nH]c2ccccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-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/C26H37N5O2/c1-16(27-2)25(32)30-23(17-8-4-3-5-9-17)26(33)31-13-12-22-24(31)20(15-29-22)19-14-28-21-11-7-6-10-18(19)21/h6-7,10-11,14,16-17,20,22-24,27-29H,3-5,8-9,12-13,15H2,1-2H3,(H,30,32)/t16-,20+,22+,23-,24+/m0/s1
  • InChiKey: 
    YZGDJFGVZYLLIG-JZPZAOSGSA-N

External links


45136911

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 2

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 451.29 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.96
TPSA 89.26
RB 6
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 2 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.8425 LTX-315 DB12748
0.8261 Anamorelin DB06645
0.8000 Gramicidin D DB00027
0.7883 Omiganan DB06610
0.7842 Murepavadin DB14777
0.7778 Ilomastat DB02255
0.7698 Somatoprim DB12777
0.7571 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
0.7571 BQ-123 DB12054
0.7519 Macimorelin DB13074
0.7518 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
0.7089 Tifuvirtide DB05413
0.6923 Relamorelin DB12678
0.6772 Vapreotide DB04894
0.6770 Barusiban DB12292