iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1090

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)NC[C@H](O)CO
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(2S)-2,3-dihydroxypropyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C26H30Cl2FN3O4/c1-25(2,3)10-20-26(16-8-18(29)17(28)9-19(16)31-24(26)36)21(13-5-4-6-14(27)7-13)22(32-20)23(35)30-11-15(34)12-33/h4-9,15,20-22,32-34H,10-12H2,1-3H3,(H,30,35)(H,31,36)/t15-,20+,21-,22+,26+/m0/s1
  • InChiKey: 
    BROUFXKDLPNALC-TUWOLIRQSA-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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.81 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 537.16 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 3.35
TPSA 110.69
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 2 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19928922 9 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.72
19928922 9 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.81
19928922 9 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.00
19928922 9 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 4.73
Ta Structure Name Drugbank ID
0.8132 SAR-405838 DB12541
0.6909 Milademetan DB15257
0.5648 Degarelix DB06699
0.5550 SLV-334 DB15356
0.5454 Acyline DB11906
0.5396 Abarelix DB00106
0.5381 Daglutril DB05796
0.5215 Benazeprilat DB14125
0.5172 Polymyxin B DB00781
0.5158 Mosapramine DB13676
0.5066 MK-3207 DB12424
0.5044 Idasanutlin DB12325
0.5026 Brimapitide DB15231
0.4975 Benazepril DB00542
0.4972 BIO-11006 DB14886