iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1523

Identifiers

  • Canonical SMILES: 
    CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cc(F)cc(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-5-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(14-32,20-5-4-16(28)11-21(20)31)23(15-8-17(29)10-18(30)9-15)24(34-22)25(37)33-7-6-19(36)13-35/h4-5,8-11,19,22-24,34-36H,6-7,12-13H2,1-3H3,(H,33,37)/t19-,22-,23-,24+,27-/m0/s1
  • InChiKey: 
    BXLKBMGDBRRHRL-QZFLLOCVSA-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. 83d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.78 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 83d MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.78
Ta Structure Name Drugbank ID
0.6263 Idasanutlin DB12325
0.5989 SAR-405838 DB12541
0.5405 NRX-1074 DB11784
0.5168 Difelikefalin DB11938
0.5167 Teverelix DB05624
0.5155 Carfilzomib DB08889
0.5099 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE DB07154
0.5097 Rotigaptide DB13067
0.5062 Cilengitide DB11890
0.5055 CP-320626 DB03383
0.5036 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.5000 Spiradoline DB12704
0.5000 BIO-11006 DB14886
0.4969 PZ-128 DB11839
0.4968 BMS-817399 DB14941