iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 142

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1)C(=O)NCC1(CO)CCC1
  • IUPAC name: 
    (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[1-(hydroxymethyl)cyclobutyl]methyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C29H35Cl2N3O2/c1-27(2,3)15-23-29(16-32,20-8-10-21(30)11-9-20)24(19-6-4-7-22(31)14-19)25(34-23)26(36)33-17-28(18-35)12-5-13-28/h4,6-11,14,23-25,34-35H,5,12-13,15,17-18H2,1-3H3,(H,33,36)/t23-,24-,25+,29-/m0/s1
  • InChiKey: 
    CCEUDGYCMAKDED-VYUAFQCHSA-N

External links


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External search

Bibliography (1)

Publication Name
Qingjie Ding, Nan Jiang, Jin-Jun Liu, Tina Morgan Ross, Jing Zhang, Zhuming Zhang, F. Hoffmann-La Roche Ag. . Substituted pyrrolidine-2-carboxamides None. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 527.21 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.45
TPSA 85.15
RB 8
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010031713 14 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.62
Ta Structure Name Drugbank ID
0.6299 NRX-1074 DB11784
0.5917 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.5896 BIO-11006 DB14886
0.5794 Lisinopril DB00722
0.5750 Teverelix DB05624
0.5748 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5725 PZ-128 DB11839
0.5714 N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine DB02307
0.5704 Carfilzomib DB08889
0.5703 Ramiprilat DB14208
0.5703 Trandolaprilat DB14209
0.5662 Spiradoline DB12704
0.5662 Rotigaptide DB13067
0.5652 Idasanutlin DB12325
0.5649 Difelikefalin DB11938