iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 147

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)NC[C@H](O)[C@H](O)CO
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(2S,3R)-2,3,4-trihydroxybutyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C27H31Cl2F2N3O5/c1-26(2,3)9-21-27(13-7-17(31)15(29)8-18(13)33-25(27)39)22(12-4-5-16(30)14(28)6-12)23(34-21)24(38)32-10-19(36)20(37)11-35/h4-8,19-23,34-37H,9-11H2,1-3H3,(H,32,38)(H,33,39)/t19-,20+,21+,22-,23+,27-/m0/s1
  • InChiKey: 
    FIYLHPMFZUVLCU-HDUIEKHKSA-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. 319-19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 585.16 g/mol
HBA 8
HBD 6
HBA + HBD 14
AlogP 2.86
TPSA 130.92
RB 8
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 319-19 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.30
WO2008036168 319-19 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.91
WO2008036168 319-19 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.57
WO2008036168 319-19 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.8216 SAR-405838 DB12541
0.6996 Milademetan DB15257
0.5540 Degarelix DB06699
0.5510 SLV-334 DB15356
0.5346 Daglutril DB05796
0.5343 Acyline DB11906
0.5288 Abarelix DB00106
0.5155 Brimapitide DB15231
0.5104 Benazeprilat DB14125
0.5070 Tifuvirtide DB05413
0.5056 Polymyxin B DB00781
0.5051 Mosapramine DB13676
0.5000 Bivalirudin DB00006
0.5000 Daptomycin DB00080
0.4952 EC-0652 DB15340