iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 343

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@@H]1N[C@H]([C@H](c2ccc(F)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)NCC[C@H](O)CO
  • IUPAC name: 
    (2R,3R,4R,5S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-22-27(14-32,18-6-5-16(28)11-21(18)31)23(15-4-7-20(30)19(29)10-15)24(34-22)25(37)33-9-8-17(36)13-35/h4-7,10-11,17,22-24,34-36H,8-9,12-13H2,1-3H3,(H,33,37)/t17-,22-,23-,24+,27-/m0/s1
  • InChiKey: 
    ZDQQHSLVUPTNHS-TZEIZZRTSA-N

External links


45137901

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. 69d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 553.17 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 4.15
TPSA 105.38
RB 9
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 69d MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.72
Ta Structure Name Drugbank ID
0.6417 Idasanutlin DB12325
0.6141 SAR-405838 DB12541
0.5480 NRX-1074 DB11784
0.5225 Teverelix DB05624
0.5220 Carfilzomib DB08889
0.5196 CP-320626 DB03383
0.5163 Rotigaptide DB13067
0.5135 Difelikefalin DB11938
0.5127 Cilengitide DB11890
0.5108 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.5065 Spiradoline DB12704
0.5065 BIO-11006 DB14886
0.5033 PF-00446687 DB12517
0.5032 PZ-128 DB11839
0.5000 Skf 107457 DB04191