iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 998

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)NCC[C@@H](O)C[C@@H](O)CC(O)=O
  • IUPAC name: 
    (3R,5R)-7-[[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3,5-dihydroxyheptanoic acid
  • InChi: 
    InChI=1S/C30H35Cl2F2N3O6/c1-29(2,3)13-23-30(17-11-21(34)19(32)12-22(17)36-28(30)43)25(14-4-5-20(33)18(31)8-14)26(37-23)27(42)35-7-6-15(38)9-16(39)10-24(40)41/h4-5,8,11-12,15-16,23,25-26,37-39H,6-7,9-10,13H2,1-3H3,(H,35,42)(H,36,43)(H,40,41)/t15-,16-,23-,25+,26-,30+/m1/s1
  • InChiKey: 
    FXOIWZYATMQQKC-BJADBZOVSA-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. 319-18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.45 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 641.19 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 0.91
TPSA 147.99
RB 11
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 319-18 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.45
WO2008036168 319-18 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 4.52
WO2008036168 319-18 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.52
WO2008036168 319-18 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.8352 SAR-405838 DB12541
0.6711 Milademetan DB15257
0.5436 SLV-334 DB15356
0.5274 Daglutril DB05796
0.5268 Degarelix DB06699
0.5208 Mosapramine DB13676
0.5048 Acyline DB11906
0.5022 Idasanutlin DB12325
0.5000 Abarelix DB00106
0.4923 Ezetimibe DB00973
0.4922 Prajmaline DB13555
0.4922 Ajmaline DB01426
0.4914 MK-3207 DB12424
0.4870 Benazeprilat DB14125
0.4862 BIO-11006 DB14886