iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2329

Identifiers

  • Canonical SMILES: 
    COc1cc(ccc1NC(=O)C1NC(CC(C)(C)C)C2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)cnc21)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-b]pyridine]-5-carboxamide
  • InChi: 
    InChI=1S/C30H30Cl2FN5O4/c1-29(2,3)12-21-30(25-19(37-28(30)41)11-15(31)13-35-25)22(16-6-5-7-17(32)23(16)33)24(38-21)27(40)36-18-9-8-14(26(34)39)10-20(18)42-4/h5-11,13,21-22,24,38H,12H2,1-4H3,(H2,34,39)(H,36,40)(H,37,41)
  • InChiKey: 
    ACHCLOSSNAELCR-UHFFFAOYSA-N

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Bibliography (1)

Publication Name
Vassilev L. T.. . In Vivo Activation of the p53 Pathway by Small-Molecule Antagonists of MDM2 Science. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.38 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 4.55
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 9 MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.28
10.1126/science.1092472 9 MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 cells pIC50 (half maximal inhibitory concentration, -log10) 7.38
Ta Structure Name Drugbank ID
0.6481 SAR-405838 DB12541
0.6417 Idasanutlin DB12325
0.6136 Milademetan DB15257
0.4930 Ubrogepant DB15328
0.4615 MK-3207 DB12424
0.4572 Degarelix DB06699
0.4558 Ivosidenib DB14568
0.4348 Timcodar DB12761
0.4310 OPC-51803 DB05838
0.4300 Cipargamin DB12306
0.4274 OPC-14523 DB05422
0.4202 Abarelix DB00106
0.4188 Bremelanotide DB11653
0.4186 Saquinavir DB01232
0.4184 Afamelanotide DB04931