iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 443

Identifiers

  • Canonical SMILES: 
    CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)CC1
  • IUPAC name: 
    (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C30H38Cl2FN5O2/c1-29(2,3)17-23-30(20-9-8-18(31)16-22(20)35-28(30)40)24(19-6-5-7-21(32)25(19)33)26(36-23)27(39)34-10-11-38-14-12-37(4)13-15-38/h5-9,16,23-24,26,36H,10-15,17H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,26-,30-/m1/s1
  • InChiKey: 
    BXWXGVCDVQYCNW-AQYJNGKQSA-N

External links


168318212

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 589.24 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.54
TPSA 76.71
RB 7
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 2 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.59
19928922 2 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.82
19928922 2 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.52
19928922 2 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 5.34
Ta Structure Name Drugbank ID
0.9107 SAR-405838 DB12541
0.7123 Milademetan DB15257
0.5762 Idasanutlin DB12325
0.5246 Mosapramine DB13676
0.5232 Degarelix DB06699
0.5215 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.5158 SLV-334 DB15356
0.5067 MK-3207 DB12424
0.5061 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5061 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.5027 OPC-14523 DB05422
0.5000 Daglutril DB05796
0.5000 OPC-51803 DB05838
0.5000 Acyline DB11906
0.4950 Abarelix DB00106