iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2321

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1ccncc21)C(O)=O
  • IUPAC name: 
    4-{[4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[3,2-c]pyridin]-5-yl]amido}-3-methoxybenzoic acid
  • InChi: 
    InChI=1S/C30H30ClFN4O5/c1-29(2,3)13-22-30(17-14-33-11-10-19(17)35-28(30)40)23(16-6-5-7-18(31)24(16)32)25(36-22)26(37)34-20-9-8-15(27(38)39)12-21(20)41-4/h5-12,14,22-23,25,36H,13H2,1-4H3,(H,34,37)(H,35,40)(H,38,39)
  • InChiKey: 
    ITTQHYXUPNVUBV-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 580.19 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 1.89
TPSA 137.06
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 1 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1126/science.1092472 1 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.28
10.1126/science.1092472 1 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 4.64
Ta Structure Name Drugbank ID
0.7004 Idasanutlin DB12325
0.6637 SAR-405838 DB12541
0.6328 Milademetan DB15257
0.5422 Degarelix DB06699
0.5273 MK-3207 DB12424
0.5236 Ubrogepant DB15328
0.5063 Abarelix DB00106
0.5043 Acyline DB11906
0.4830 Daptomycin DB00080
0.4696 Tifuvirtide DB05413
0.4639 Bremelanotide DB11653
0.4612 Ozarelix DB12581
0.4607 Zilucoplan DB15636
0.4593 Cotadutide DB15194
0.4583 Teverelix DB05624