iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1192

Identifiers

  • Canonical SMILES: 
    OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N(CC2CCCCC2)[C@H]1C(=O)NC1Cc2ccccc2C1
  • IUPAC name: 
    (2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
  • InChi: 
    InChI=1S/C28H35N3O3/c32-17-23-22-16-30-24(11-6-12-25(30)33)26(22)31(15-18-7-2-1-3-8-18)27(23)28(34)29-21-13-19-9-4-5-10-20(19)14-21/h4-6,9-12,18,21-23,26-27,32H,1-3,7-8,13-17H2,(H,29,34)/t22-,23-,26+,27-/m1/s1
  • InChiKey: 
    FOLIXAZTZVFYSM-JUIYCPNDSA-N

External links


44574952
CHEMBL467709
24694329

External search

Bibliography (1)

Publication Name
Marcaurelle LA, Johannes C, Yohannes D, Tillotson BP, Mann D. . Diversity-oriented synthesis of a cytisine-inspired pyridone library leading to the discovery of novel inhibitors of Bcl-2. Bioorganic & medicinal chemistry letters. 14b

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.27 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 461.27 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.36
TPSA 72.88
RB 5
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
19329314 14b BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.27
Ta Structure Name Drugbank ID
0.6080 Saquinavir DB01232
0.5813 Telinavir DB12178
0.5419 CP-320626 DB03383
0.5323 Cytisine DB09028
0.5207 Ispinesib DB06188
0.5172 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5156 Vinburnine DB13793
0.5094 Yohimbine DB01392
0.5000 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4960 Vincamine DB13374
0.4934 Telcagepant DB12228
0.4917 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide DB01967
0.4906 Indinavir DB00224
0.4897 CR665 DB05155
0.4877 Virginiamycin S1 DB04805