iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 560

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)N1CCN(CCO)CC1
  • IUPAC name: 
    (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
  • InChi: 
    InChI=1S/C29H34Cl2F2N4O3/c1-28(2,3)15-23-29(17-13-21(33)19(31)14-22(17)34-27(29)40)24(16-4-5-20(32)18(30)12-16)25(35-23)26(39)37-8-6-36(7-9-37)10-11-38/h4-5,12-14,23-25,35,38H,6-11,15H2,1-3H3,(H,34,40)/t23-,24+,25-,29+/m1/s1
  • InChiKey: 
    AHOPQGMIYDQMDU-ZTVFFDQVSA-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. 319-12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 594.20 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.19
TPSA 84.91
RB 6
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 319-12 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.64
WO2008036168 319-12 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.71
WO2008036168 319-12 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.91
WO2008036168 319-12 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.65
Ta Structure Name Drugbank ID
0.8022 SAR-405838 DB12541
0.6667 Milademetan DB15257
0.5445 SLV-334 DB15356
0.5413 Degarelix DB06699
0.5312 MK-3207 DB12424
0.5279 Daglutril DB05796
0.5200 Acyline DB11906
0.5147 Abarelix DB00106
0.5132 Mosapramine DB13676
0.5089 Idasanutlin DB12325
0.5027 Benazeprilat DB14125
0.5000 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.5000 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.4922 OPC-14523 DB05422
0.4895 Lumateperone DB06077