iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 706

Identifiers

  • Canonical SMILES: 
    CC(=O)N1[C@H](CC(C)(C)C)[C@@]2([C@H]([C@@H]1C(=O)NCC[C@H](O)CO)c1ccc(F)c(Cl)c1)C(=O)Nc1cc(Cl)c(F)cc21
  • IUPAC name: 
    (2'R,3S,3'R,5'R)-1'-acetyl-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C29H33Cl2F2N3O5/c1-14(38)36-23(12-28(2,3)4)29(17-10-21(33)19(31)11-22(17)35-27(29)41)24(15-5-6-20(32)18(30)9-15)25(36)26(40)34-8-7-16(39)13-37/h5-6,9-11,16,23-25,37,39H,7-8,12-13H2,1-4H3,(H,34,40)(H,35,41)/t16-,23+,24-,25+,29-/m0/s1
  • InChiKey: 
    UEVULXUOMVMHDC-CWEXNXMASA-N

External links


25000117

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. 319-13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 611.18 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 3.16
TPSA 118.97
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 319-13 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.23
WO2008036168 319-13 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.44
WO2008036168 319-13 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.49
WO2008036168 319-13 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.76
Ta Structure Name Drugbank ID
0.8261 SAR-405838 DB12541
0.6579 Milademetan DB15257
0.5566 Degarelix DB06699
0.5314 Abarelix DB00106
0.5303 SLV-334 DB15356
0.5220 Acyline DB11906
0.5181 Brimapitide DB15231
0.5147 Daglutril DB05796
0.5094 Tifuvirtide DB05413
0.5077 Mosapramine DB13676
0.5064 MK-3207 DB12424
0.5029 Difelikefalin DB11938
0.5025 Bivalirudin DB00006
0.5021 Daptomycin DB00080
0.5000 Polymyxin B DB00781