iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 995

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N[C@H]([C@H](c2ccc(F)c(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H]1CC[C@@H](O)C1
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-(3-hydroxycyclopentyl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C30H35Cl2F2N3O3/c1-29(2,3)14-24-30(18-12-22(34)20(32)13-23(18)36-28(30)40)25(16-5-7-21(33)19(31)11-16)26(37-24)27(39)35-9-8-15-4-6-17(38)10-15/h5,7,11-13,15,17,24-26,37-38H,4,6,8-10,14H2,1-3H3,(H,35,39)(H,36,40)/t15-,17-,24-,25+,26-,30+/m1/s1
  • InChiKey: 
    XLSHWAWDBJTNLP-LLHAZNGGSA-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. 319-5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 593.20 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 5.46
TPSA 90.46
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 1 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008036168 319-5 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.26
WO2008036168 319-5 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 6.22
WO2008036168 319-5 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2008036168 319-5 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 5.02
Ta Structure Name Drugbank ID
0.8636 SAR-405838 DB12541
0.6818 Milademetan DB15257
0.5608 SLV-334 DB15356
0.5436 Daglutril DB05796
0.5294 Mosapramine DB13676
0.5135 Degarelix DB06699
0.5110 MK-3207 DB12424
0.5089 Idasanutlin DB12325
0.5079 Ezetimibe DB00973
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
0.4974 OPC-51803 DB05838
0.4947 Benazeprilat DB14125
0.4922 OPC-14523 DB05422
0.4902 Acyline DB11906