iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2330

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1nc(Cl)ncc21)C(O)=O
  • IUPAC name: 
    4-{[2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-6'-oxo-6',7'-dihydrospiro[pyrrolidine-3,5'-pyrrolo[2,3-d]pyrimidin]-5-yl]amido}-3-methoxybenzoic acid
  • InChi: 
    InChI=1S/C29H28Cl2FN5O5/c1-28(2,3)11-19-29(15-12-33-27(31)37-23(15)36-26(29)41)20(14-6-5-7-16(30)21(14)32)22(35-19)24(38)34-17-9-8-13(25(39)40)10-18(17)42-4/h5-10,12,19-20,22,35H,11H2,1-4H3,(H,34,38)(H,39,40)(H,33,36,37,41)
  • InChiKey: 
    JMUOXYBXFJQWPT-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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 615.15 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 2.69
TPSA 149.95
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 10 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.60
10.1126/science.1092472 10 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.6897 Idasanutlin DB12325
0.6466 SAR-405838 DB12541
0.5821 Milademetan DB15257
0.4925 MK-3207 DB12424
0.4912 Ubrogepant DB15328
0.4781 Ipatasertib DB11743
0.4717 Degarelix DB06699
0.4697 Volasertib DB12062
0.4482 Bremelanotide DB11653
0.4471 Angiotensinamide DB13517
0.4440 Cotadutide DB15194
0.4433 Semaglutide DB13928
0.4420 Afamelanotide DB04931
0.4410 Zilucoplan DB15636
0.4404 Taspoglutide DB14027