iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 338

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO
  • IUPAC name: 
    (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-20-27(17-8-7-14(28)11-19(17)32-25(27)37)21(16-5-4-6-18(29)22(16)30)23(33-20)24(36)31-10-9-15(35)13-34/h4-8,11,15,20-21,23,33-35H,9-10,12-13H2,1-3H3,(H,31,36)(H,32,37)/t15-,20+,21-,23+,27+/m0/s1
  • InChiKey: 
    FYHKPZFIVNTTHR-VAZCYBCOSA-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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 9.22 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 5 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.79
19928922 5 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.22
19928922 5 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.70
19928922 5 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 4.74
Ta Structure Name Drugbank ID
0.9583 SAR-405838 DB12541
0.7500 Milademetan DB15257
0.5694 Idasanutlin DB12325
0.5388 Degarelix DB06699
0.5258 SLV-334 DB15356
0.5185 Mosapramine DB13676
0.5174 Acyline DB11906
0.5122 Abarelix DB00106
0.5100 Daglutril DB05796
0.5000 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5000 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.4971 PF-00446687 DB12517
0.4948 OPC-51803 DB05838
0.4906 Tifuvirtide DB05413
0.4897 OPC-14523 DB05422