iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 317

Identifiers

  • Canonical SMILES: 
    COc1cccc(c1)[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'-(3-methoxyphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
  • InChi: 
    InChI=1S/C25H22Cl2N2O2/c1-31-19-7-3-5-16(13-19)23-25(21-9-8-18(27)14-22(21)29-24(25)30)20(10-11-28-23)15-4-2-6-17(26)12-15/h2-9,12-14,20,23,28H,10-11H2,1H3,(H,29,30)/t20-,23+,25+/m0/s1
  • InChiKey: 
    NAOXEAONYYDSHS-QUURXOELSA-N

External links


59774797

External search

Bibliography (1)

Publication Name
Qingjie Ding, Jin-Jun Liu, Zhuming Zhang, F. Hoffmann-La Roche Ag. . Spiroindolinone derivatives None. 8c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 452.11 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.44
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 8c MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.28
Ta Structure Name Drugbank ID
0.6368 SAR-405838 DB12541
0.6012 OPC-51803 DB05838
0.5625 Encainide DB01228
0.5486 OPC-14523 DB05422
0.5435 Repaglinide DB00912
0.5415 Milademetan DB15257
0.5280 SR 140333 DB05790
0.5260 4-Phenylfentanyl DB09168
0.5148 Tetrabenazine DB04844
0.5148 Deutetrabenazine DB12161
0.5119 Elacestrant DB06374
0.5097 Amedalin DB09188
0.5093 Osanetant DB04872
0.5061 Linopirdine DB13806
0.5056 Ezetimibe DB00973