iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 392

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@@]2([C@H]1c1ccc(F)c(Cl)c1)C(=O)Nc1cc(Cl)c(F)cc21
  • IUPAC name: 
    (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
  • InChi: 
    InChI=1S/C28H32Cl2F2N4O2/c1-27(2,3)14-22-28(16-12-20(32)18(30)13-21(16)33-26(28)38)23(15-5-6-19(31)17(29)11-15)24(34-22)25(37)36-9-7-35(4)8-10-36/h5-6,11-13,22-24,34H,7-10,14H2,1-4H3,(H,33,38)/t22-,23+,24-,28+/m1/s1
  • InChiKey: 
    WLXCXBFCRBMECV-PVIBPIFHSA-N

External links


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External search

Bibliography (1)

Publication Name
Shaomeng Wang, Dongguang Qin, Jianyong Chen, Shanghai Yu, The Regents Of The University Of Michigan. . New small molecule inhibitors of mdm2 and the uses thereof None. 319-9

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 564.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.88
TPSA 64.68
RB 4
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 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008036168 319-9 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.45
WO2008036168 319-9 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.54
WO2008036168 319-9 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.13
WO2008036168 319-9 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.51
Ta Structure Name Drugbank ID
0.8090 SAR-405838 DB12541
0.6396 Milademetan DB15257
0.5388 MK-3207 DB12424
0.5300 Mosapramine DB13676
0.5183 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.5138 Degarelix DB06699
0.5131 SLV-334 DB15356
0.5091 Idasanutlin DB12325
0.5054 Lumateperone DB06077
0.5030 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5030 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.5000 OPC-14523 DB05422
0.4975 Daglutril DB05796
0.4973 OPC-51803 DB05838
0.4900 Acyline DB11906