iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2327

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1nc(Cl)ccc21)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[2,3-b]pyridine]-5-carboxamide
  • InChi: 
    InChI=1S/C30H30Cl2FN5O4/c1-29(2,3)13-20-30(16-9-11-21(32)37-26(16)38-28(30)41)22(15-6-5-7-17(31)23(15)33)24(36-20)27(40)35-18-10-8-14(25(34)39)12-19(18)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H2,34,39)(H,35,40)(H,37,38,41)
  • InChiKey: 
    BXAYHKKPWXVTLG-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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.96 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 4.98
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 7 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.96
10.1126/science.1092472 7 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.17
Ta Structure Name Drugbank ID
0.6426 SAR-405838 DB12541
0.6364 Idasanutlin DB12325
0.6274 Milademetan DB15257
0.5850 MK-3207 DB12424
0.5544 Ubrogepant DB15328
0.5271 Degarelix DB06699
0.4919 Abarelix DB00106
0.4897 Acyline DB11906
0.4629 Ivosidenib DB14568
0.4601 Daptomycin DB00080
0.4563 PF-00217830 DB12998
0.4559 ALK-4290 DB15269
0.4546 Ozarelix DB12581
0.4514 Tifuvirtide DB05413
0.4458 Teverelix DB05624