iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1446

Identifiers

  • Canonical SMILES: 
    COCCOCCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21
  • IUPAC name: 
    (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(2-methoxyethoxy)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C28H34Cl2FN3O4/c1-27(2,3)15-21-28(18-9-8-16(29)14-20(18)33-26(28)36)22(17-6-5-7-19(30)23(17)31)24(34-21)25(35)32-10-11-38-13-12-37-4/h5-9,14,21-22,24,34H,10-13,15H2,1-4H3,(H,32,35)(H,33,36)/t21-,22+,24-,28-/m1/s1
  • InChiKey: 
    PVSGKYWYWGWPIF-YEPCPMPXSA-N

External links


168318092

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 9.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 565.19 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.58
TPSA 88.69
RB 10
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 4 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.49
19928922 4 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.10
19928922 4 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.15
19928922 4 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.8470 SAR-405838 DB12541
0.7757 Milademetan DB15257
0.5605 Idasanutlin DB12325
0.5175 Degarelix DB06699
0.5174 SLV-334 DB15356
0.5171 Daglutril DB05796
0.5150 Benazepril DB00542
0.4952 Acyline DB11906
0.4950 Mosapramine DB13676
0.4923 Benazeprilat DB14125
0.4916 Daptomycin DB00080
0.4906 Abarelix DB00106
0.4680 OPC-14523 DB05422
0.4664 Zilucoplan DB15636
0.4654 OPC-51803 DB05838