iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1377

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(O)=O
  • IUPAC name: 
    2-[[(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]acetic acid
  • InChi: 
    InChI=1S/C25H25Cl2F2N3O4/c1-24(2,3)9-18-25(12-7-16(29)14(27)8-17(12)31-23(25)36)20(11-4-5-15(28)13(26)6-11)21(32-18)22(35)30-10-19(33)34/h4-8,18,20-21,32H,9-10H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)/t18-,20+,21-,25+/m1/s1
  • InChiKey: 
    PSHPYIYVPCHSIR-XYHMEGALSA-N

External links


25000455

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. 319-15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 539.12 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.82
TPSA 107.53
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 319-15 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.46
WO2008036168 319-15 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 5.34
WO2008036168 319-15 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.92
WO2008036168 319-15 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.8022 SAR-405838 DB12541
0.6818 Milademetan DB15257
0.5608 SLV-334 DB15356
0.5436 Daglutril DB05796
0.5413 Degarelix DB06699
0.5355 Benazeprilat DB14125
0.5213 Mosapramine DB13676
0.5200 Acyline DB11906
0.5177 MK-3207 DB12424
0.5157 Idasanutlin DB12325
0.5147 Abarelix DB00106
0.5103 Benazepril DB00542
0.5000 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.4896 OPC-51803 DB05838
0.4895 Lumateperone DB06077