iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 656

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)NCCn1ccnc1
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(2-imidazol-1-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C28H29Cl2F2N5O2/c1-27(2,3)13-22-28(16-11-20(32)18(30)12-21(16)35-26(28)39)23(15-4-5-19(31)17(29)10-15)24(36-22)25(38)34-7-9-37-8-6-33-14-37/h4-6,8,10-12,14,22-24,36H,7,9,13H2,1-3H3,(H,34,38)(H,35,39)/t22-,23+,24-,28+/m1/s1
  • InChiKey: 
    UDNSTTYXSFSVNA-PVIBPIFHSA-N

External links


59343750

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. 319-17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.41 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 575.17 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.72
TPSA 88.05
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 319-17 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.41
WO2008036168 319-17 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.96
WO2008036168 319-17 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.68
WO2008036168 319-17 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.7812 SAR-405838 DB12541
0.6410 Milademetan DB15257
0.5211 Nirogacestat DB12005
0.5063 MK-3207 DB12424
0.5022 Degarelix DB06699
0.4928 SLV-334 DB15356
0.4925 Mosapramine DB13676
0.4915 Idasanutlin DB12325
0.4789 Daglutril DB05796
0.4781 SOR-C13 DB15366
0.4748 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4694 Cotadutide DB15194
0.4657 Ezetimibe DB00973
0.4654 Acyline DB11906
0.4653 Taspoglutide DB14027