iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1004

Identifiers

  • Canonical SMILES: 
    CCC(CC)[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1)C(=O)NCC[C@H](O)CO
  • IUPAC name: 
    (2R,3R,4R,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-pentan-3-ylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C27H33Cl2N3O3/c1-3-17(4-2)25-27(16-30,19-8-10-20(28)11-9-19)23(18-6-5-7-21(29)14-18)24(32-25)26(35)31-13-12-22(34)15-33/h5-11,14,17,22-25,32-34H,3-4,12-13,15H2,1-2H3,(H,31,35)/t22-,23-,24+,25-,27+/m0/s1
  • InChiKey: 
    CSOZJVPYDPKXFE-GAYSTUHSSA-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. 43d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 517.19 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 4.09
TPSA 105.38
RB 10
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 43d MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.22
Ta Structure Name Drugbank ID
0.6250 NRX-1074 DB11784
0.5868 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.5852 Rotigaptide DB13067
0.5846 Difelikefalin DB11938
0.5786 Cilengitide DB11890
0.5775 Carfilzomib DB08889
0.5735 Spiradoline DB12704
0.5735 BIO-11006 DB14886
0.5714 Teverelix DB05624
0.5684 PZ-128 DB11839
0.5672 N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine DB02307
0.5625 Lisinopril DB00722
0.5622 Idasanutlin DB12325
0.5588 BMS-817399 DB14941
0.5587 SAR-405838 DB12541