iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 81

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1ccc(O[C@]2(CCCN(C2)C(=O)c2cnccc2C(F)(F)F)C(=O)N2CCN(CC2)c2ccccc2NC(=O)C[C@@H]2NC(=O)NC2=O)cc1
  • IUPAC name: 
    2-(2,5-dioxoimidazolidin-4-yl)-N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]acetamide
  • InChi: 
    InChI=1S/C35H33F6N7O6/c36-34(37,38)21-6-8-22(9-7-21)54-33(11-3-13-48(20-33)30(51)23-19-42-12-10-24(23)35(39,40)41)31(52)47-16-14-46(15-17-47)27-5-2-1-4-25(27)43-28(49)18-26-29(50)45-32(53)44-26/h1-2,4-10,12,19,26H,3,11,13-18,20H2,(H,43,49)(H2,44,45,50,53)/t26-,33-/m0/s1
  • InChiKey: 
    IVMFHRPDIPCCAI-UBOZLPQGSA-N

External links


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External search

Bibliography (1)

Publication Name
Yao Ma, Brian R. Lahue, Jr. Gerald W. Shipps, Yaolin Wang, Stephane L. Bogen, Matthew. E. Voss, Latha G. Nair, Yuan Tian, Ronald J. Doll, Zhuyan Guo, Corey O. Strickland, Rumin Zhang, Mark A. Mccoy, Weidong Pan, Elise M. Siegel, Craig R. Gibeau, Schering Corporation, Albany Molecular Research, Inc.. . Substituted piperidines that increase p53 activity and the uses thereof None. eh

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 761.24 g/mol
HBA 13
HBD 3
HBA + HBD 16
AlogP 2.94
TPSA 153.28
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
WO2008005268 eh MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.57
Ta Structure Name Drugbank ID
0.5043 AZD-9977 DB15418
0.4912 Indinavir DB00224
0.4744 Telinavir DB12178
0.4684 Aminocandin DB05128
0.4682 Degarelix DB06699
0.4576 Saquinavir DB01232
0.4542 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4504 Vicriviroc DB06652
0.4454 Aplaviroc DB06497
0.4418 Albuvirtide DB15166
0.4416 Zilucoplan DB15636
0.4413 ALK-4290 DB15269
0.4412 Niaprazine DB13687
0.4402 Triglu-5-formyl-tetrahydrofolate DB02067
0.4389 DCFPyL F-18 DB14805