iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2326

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1nc(Cl)ccc21)C(O)=O
  • IUPAC name: 
    4-{[6'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[2,3-b]pyridin]-5-yl]amido}-3-methoxybenzoic acid
  • InChi: 
    InChI=1S/C30H29Cl2FN4O5/c1-29(2,3)13-20-30(16-9-11-21(32)36-25(16)37-28(30)41)22(15-6-5-7-17(31)23(15)33)24(35-20)26(38)34-18-10-8-14(27(39)40)12-19(18)42-4/h5-12,20,22,24,35H,13H2,1-4H3,(H,34,38)(H,39,40)(H,36,37,41)
  • InChiKey: 
    CNODLALQBVKLIV-UHFFFAOYSA-N

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Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.15 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 3.31
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 6 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.74
10.1126/science.1092472 6 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.35
Ta Structure Name Drugbank ID
0.6708 Idasanutlin DB12325
0.6292 SAR-405838 DB12541
0.6157 Milademetan DB15257
0.5615 MK-3207 DB12424
0.5500 Ubrogepant DB15328
0.5171 Degarelix DB06699
0.4821 Abarelix DB00106
0.4798 Acyline DB11906
0.4520 Daptomycin DB00080
0.4478 PF-00217830 DB12998
0.4457 Ozarelix DB12581
0.4452 Cotadutide DB15194
0.4448 Ivosidenib DB14568
0.4444 Semaglutide DB13928
0.4440 Bremelanotide DB11653