iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 214

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27+/m0/s1
  • InChiKey: 
    UNXQGBMZYKHQCO-SARUBHRKSA-N

External links


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External search

Bibliography (1)

Publication Name
Yu S, Qin D, Shangary S, Chen J, Wang G, Ding K, McEachern D, Qiu S, Nikolovska-Coleska Z, Miller R, Kang S, Yang D, Wang S. . Potent and orally active small-molecule inhibitors of the MDM2-p53 interaction. Journal of medicinal chemistry. 7

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.88 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 551.18 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 3.41
TPSA 110.69
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 2 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19928922 7 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.79
19928922 7 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.88
19928922 7 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.15
19928922 7 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 4.81
Ta Structure Name Drugbank ID
0.8636 SAR-405838 DB12541
0.6818 Milademetan DB15257
0.5342 Degarelix DB06699
0.5294 Mosapramine DB13676
0.5285 SLV-334 DB15356
0.5126 Daglutril DB05796
0.5124 Acyline DB11906
0.5089 Idasanutlin DB12325
0.5073 Abarelix DB00106
0.5044 MK-3207 DB12424
0.5030 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5030 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.4974 OPC-51803 DB05838
0.4922 OPC-14523 DB05422
0.4922 Brimapitide DB15231