iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2322

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1ccncc21)C(N)=O
  • IUPAC name: 
    N-(4-carbamoyl-2-methoxyphenyl)-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/C30H31ClFN5O4/c1-29(2,3)13-22-30(17-14-34-11-10-19(17)36-28(30)40)23(16-6-5-7-18(31)24(16)32)25(37-22)27(39)35-20-9-8-15(26(33)38)12-21(20)41-4/h5-12,14,22-23,25,37H,13H2,1-4H3,(H2,33,38)(H,35,39)(H,36,40)
  • InChiKey: 
    JZJSBNKVPGNXHW-UHFFFAOYSA-N

External links


66760052

External search

Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 579.20 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 3.56
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 2 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 6.85
10.1126/science.1092472 2 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
0.6742 SAR-405838 DB12541
0.6594 Idasanutlin DB12325
0.6414 Milademetan DB15257
0.5492 Degarelix DB06699
0.5462 MK-3207 DB12424
0.5240 Ubrogepant DB15328
0.5129 Abarelix DB00106
0.5109 Acyline DB11906
0.4885 Daptomycin DB00080
0.4752 Tifuvirtide DB05413
0.4667 Ozarelix DB12581
0.4638 Teverelix DB05624
0.4621 Cipargamin DB12306
0.4615 TC-6987 DB14854
0.4577 Bremelanotide DB11653