iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2331

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1nc(Cl)ncc21)C(N)=O
  • IUPAC name: 
    N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-6'-oxo-6',7'-dihydrospiro[pyrrolidine-3,5'-pyrrolo[2,3-d]pyrimidine]-5-carboxamide
  • InChi: 
    InChI=1S/C29H29Cl2FN6O4/c1-28(2,3)11-19-29(15-12-34-27(31)38-24(15)37-26(29)41)20(14-6-5-7-16(30)21(14)32)22(36-19)25(40)35-17-9-8-13(23(33)39)10-18(17)42-4/h5-10,12,19-20,22,36H,11H2,1-4H3,(H2,33,39)(H,35,40)(H,34,37,38,41)
  • InChiKey: 
    ORCGOHBRBKYLAQ-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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.35 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.16 g/mol
HBA 10
HBD 5
HBA + HBD 15
AlogP 4.21
TPSA 152.91
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 11 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.35
10.1126/science.1092472 11 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.05
Ta Structure Name Drugbank ID
0.6652 Idasanutlin DB12325
0.6438 SAR-405838 DB12541
0.5918 Milademetan DB15257
0.5133 MK-3207 DB12424
0.5000 Ubrogepant DB15328
0.4904 Volasertib DB12062
0.4811 Degarelix DB06699
0.4762 Ipatasertib DB11743
0.4572 Bremelanotide DB11653
0.4552 CEP-37440 DB13060
0.4531 Capivasertib DB12218
0.4529 Cotadutide DB15194
0.4525 LY249543 DB04322
0.4525 Lometrexol DB12769
0.4517 Semaglutide DB13928