iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1245

Identifiers

  • Canonical SMILES: 
    CN1CCC(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-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C31H39Cl2FN4O2/c1-30(2,3)17-24-31(21-9-8-19(32)16-23(21)36-29(31)40)25(20-6-5-7-22(33)26(20)34)27(37-24)28(39)35-13-10-18-11-14-38(4)15-12-18/h5-9,16,18,24-25,27,37H,10-15,17H2,1-4H3,(H,35,39)(H,36,40)/t24-,25+,27-,31-/m1/s1
  • InChiKey: 
    COBIADBVPGXSFP-RQJGXFNESA-N

External links


168317817

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 588.24 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.52
TPSA 73.47
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 3 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.49
19928922 3 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.70
19928922 3 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.52
19928922 3 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 5.48
Ta Structure Name Drugbank ID
0.9394 SAR-405838 DB12541
0.7321 Milademetan DB15257
0.5790 Idasanutlin DB12325
0.5531 Mosapramine DB13676
0.5280 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5280 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.5191 OPC-51803 DB05838
0.5185 Degarelix DB06699
0.5185 SLV-334 DB15356
0.5054 OPC-14523 DB05422
0.5026 Daglutril DB05796
0.4970 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.4950 Acyline DB11906
0.4946 Lumateperone DB06077
0.4906 Lorcainide DB13653