iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2324

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ncc21)C(N)=O
  • IUPAC name: 
    N-(4-carbamoyl-2-methoxyphenyl)-6'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[3,2-c]pyridine]-5-carboxamide
  • InChi: 
    InChI=1S/C30H30Cl2FN5O4/c1-29(2,3)12-21-30(16-13-35-22(32)11-19(16)37-28(30)41)23(15-6-5-7-17(31)24(15)33)25(38-21)27(40)36-18-9-8-14(26(34)39)10-20(18)42-4/h5-11,13,21,23,25,38H,12H2,1-4H3,(H2,34,39)(H,36,40)(H,37,41)
  • InChiKey: 
    CGCOPBXAGSCZNX-UHFFFAOYSA-N

External links


76332045
CHEMBL3109051

External search

Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 613.17 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 4.38
TPSA 140.02
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 4 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.77
10.1126/science.1092472 4 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.85
Ta Structure Name Drugbank ID
0.6800 SAR-405838 DB12541
0.6601 Milademetan DB15257
0.6511 Idasanutlin DB12325
0.5502 Degarelix DB06699
0.5412 MK-3207 DB12424
0.5148 Abarelix DB00106
0.5144 Ubrogepant DB15328
0.5128 Acyline DB11906
0.4850 Daptomycin DB00080
0.4718 Tifuvirtide DB05413
0.4694 Ozarelix DB12581
0.4691 Timcodar DB12761
0.4667 Teverelix DB05624
0.4594 Cipargamin DB12306
0.4571 Cetrorelix DB00050