iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2325

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1ncccc21)C(O)=O
  • IUPAC name: 
    4-{[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/C30H30ClFN4O5/c1-29(2,3)14-21-30(17-8-6-12-33-25(17)36-28(30)40)22(16-7-5-9-18(31)23(16)32)24(35-21)26(37)34-19-11-10-15(27(38)39)13-20(19)41-4/h5-13,21-22,24,35H,14H2,1-4H3,(H,34,37)(H,38,39)(H,33,36,40)
  • InChiKey: 
    QLORRPOWHCOBMY-UHFFFAOYSA-N

External links


76468442

External search

Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 5

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 2.49
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 5 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.28
10.1126/science.1092472 5 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 5.86
Ta Structure Name Drugbank ID
0.6795 Idasanutlin DB12325
0.6298 SAR-405838 DB12541
0.6038 Milademetan DB15257
0.5794 MK-3207 DB12424
0.5662 Ubrogepant DB15328
0.5214 Degarelix DB06699
0.4857 Abarelix DB00106
0.4835 Acyline DB11906
0.4615 PF-00217830 DB12998
0.4598 Daptomycin DB00080
0.4523 Ivosidenib DB14568
0.4518 Bremelanotide DB11653
0.4510 Tifuvirtide DB05413
0.4495 Zilucoplan DB15636
0.4484 Ozarelix DB12581