iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 595

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N(O)[C@H]([C@H](c2ccc(F)c(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-1'-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C27H31Cl2F2N3O5/c1-26(2,3)11-21-27(15-9-19(31)17(29)10-20(15)33-25(27)38)22(13-4-5-18(30)16(28)8-13)23(34(21)39)24(37)32-7-6-14(36)12-35/h4-5,8-10,14,21-23,35-36,39H,6-7,11-12H2,1-3H3,(H,32,37)(H,33,38)/t14-,21+,22-,23+,27-/m0/s1
  • InChiKey: 
    HJKYXPJGHSEQOY-LYAXWJQESA-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. 319-14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.69 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 585.16 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 3.17
TPSA 122.13
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 319-14 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.69
WO2008036168 319-14 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.37
WO2008036168 319-14 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.10
WO2008036168 319-14 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.40
Ta Structure Name Drugbank ID
0.7958 SAR-405838 DB12541
0.6453 Milademetan DB15257
0.5129 Degarelix DB06699
0.4975 Mosapramine DB13676
0.4904 SLV-334 DB15356
0.4855 MK-3207 DB12424
0.4837 Acyline DB11906
0.4794 Abarelix DB00106
0.4770 Idasanutlin DB12325
0.4766 Daglutril DB05796
0.4620 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.4620 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.4612 OPC-51803 DB05838
0.4608 Lumateperone DB06077
0.4574 Linaclotide DB08890