iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 747

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1ccccc1[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'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one
  • InChi: 
    InChI=1S/C25H19Cl2F3N2O/c26-15-5-3-4-14(12-15)18-10-11-31-22(17-6-1-2-7-19(17)25(28,29)30)24(18)20-9-8-16(27)13-21(20)32-23(24)33/h1-9,12-13,18,22,31H,10-11H2,(H,32,33)/t18-,22+,24+/m0/s1
  • InChiKey: 
    KNORKOUJZZOPMZ-KUWBRRTOSA-N

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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. 11c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.16 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.08 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 6.48
TPSA 41.13
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 11c MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.16
Ta Structure Name Drugbank ID
0.6283 SAR-405838 DB12541
0.5824 OPC-51803 DB05838
0.5470 Avacopan DB15011
0.5305 MK-3207 DB12424
0.5304 Tolvaptan DB06212
0.5260 4-Phenylfentanyl DB09168
0.5216 Milademetan DB15257
0.5188 Osanetant DB04872
0.5097 Amedalin DB09188
0.5061 Linopirdine DB13806
0.5000 Lorcainide DB13653
0.4976 Pagoclone DB04903
0.4909 Zanapezil DB04859
0.4812 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.4812 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222