iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1449

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1
  • IUPAC name: 
    (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
  • InChi: 
    InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23+,25-,29-/m1/s1
  • InChiKey: 
    YTBYOWZWBDYLQF-WJCHFDDQSA-N

External links


132550165
MI6

External search

Bibliography (1)

Publication Name
Yu S, Qin D, Shangary S, Chen J, Wang G, Ding K, McEachern D, Qiu S, Nikolovska-Coleska Z, Miller R, Kang S, Yang D, Wang S. . Potent and orally active small-molecule inhibitors of the MDM2-p53 interaction. Journal of medicinal chemistry. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 576.21 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.47
TPSA 82.70
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 2 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19928922 1 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.55
19928922 1 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.77
19928922 1 MDM2
Q00987
Cellular assay Proliferation assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.30
19928922 1 MDM2
Q00987
Cellular assay Proliferation assay Saos-2 cells pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.8708 SAR-405838 DB12541
0.7689 Milademetan DB15257
0.5734 Idasanutlin DB12325
0.5360 Degarelix DB06699
0.5306 SLV-334 DB15356
0.5300 Daglutril DB05796
0.5147 Acyline DB11906
0.5127 Benazepril DB00542
0.5096 Abarelix DB00106
0.5022 Daptomycin DB00080
0.4923 Mosapramine DB13676
0.4896 Benazeprilat DB14125
0.4868 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.4808 MK-3207 DB12424
0.4798 OPC-14523 DB05422