iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1408

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)NCCCCO
  • IUPAC name: 
    (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C27H33Cl2N3O2/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-6-8-21(29)15-18)24(32-22)25(34)31-13-4-5-14-33/h6-12,15,22-24,32-33H,4-5,13-14,16H2,1-3H3,(H,31,34)/t22-,23-,24+,27-/m0/s1
  • InChiKey: 
    ICESTUDHXOWBEJ-LUFNOOMBSA-N

External links


45136989
I09

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 501.19 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.01
TPSA 85.15
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 7 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.51
Ta Structure Name Drugbank ID
0.6068 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.6063 NRX-1074 DB11784
0.6032 Difelikefalin DB11938
0.5806 Lisinopril DB00722
0.5760 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5746 Idasanutlin DB12325
0.5714 Skf 107457 DB04191
0.5714 SAR-405838 DB12541
0.5714 Ramiprilat DB14208
0.5714 Trandolaprilat DB14209
0.5692 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5691 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.5672 Rotigaptide DB13067
0.5641 PPI-1019 DB05832
0.5635 METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID DB08403