iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 514

Identifiers

  • Canonical SMILES: 
    COc1ccc(F)cc1[C@H]1NCC[C@@H](c2cccc(Cl)c2)[C@]11C(=O)Nc2cc(Cl)ccc12
  • IUPAC name: 
    (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methoxyphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
  • InChi: 
    InChI=1S/C25H21Cl2FN2O2/c1-32-22-8-6-17(28)13-18(22)23-25(20-7-5-16(27)12-21(20)30-24(25)31)19(9-10-29-23)14-3-2-4-15(26)11-14/h2-8,11-13,19,23,29H,9-10H2,1H3,(H,30,31)/t19-,23+,25+/m0/s1
  • InChiKey: 
    LCBVOFKGSFEINI-DNVKUUNQSA-N

External links


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External search

Bibliography (1)

Publication Name
Qingjie Ding, Jin-Jun Liu, Zhuming Zhang, F. Hoffmann-La Roche Ag. . Spiroindolinone derivatives None. 16c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 470.10 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.59
TPSA 50.36
RB 3
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
WO2007104714 16c MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.6269 SAR-405838 DB12541
0.5574 OPC-51803 DB05838
0.5430 OPC-14523 DB05422
0.5248 Milademetan DB15257
0.5133 MK-3207 DB12424
0.5114 Encainide DB01228
0.5026 Ezetimibe DB00973
0.4874 Avacopan DB15011
0.4778 Repaglinide DB00912
0.4765 4-Phenylfentanyl DB09168
0.4716 Idasanutlin DB12325
0.4650 Tolvaptan DB06212
0.4633 Osanetant DB04872
0.4620 Amedalin DB09188
0.4611 Linopirdine DB13806