iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 459

Identifiers

  • Canonical SMILES: 
    COc1ccccc1N1CCN([C@@H](C1)C(=O)NCCO)C(=O)[C@@]1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    N-(2-hydroxyethyl)-4-(2-methoxyphenyl)-1-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazine-2-carboxamide
  • InChi: 
    InChI=1S/C34H35F6N5O6/c1-50-28-6-3-2-5-26(28)43-16-17-45(27(20-43)29(47)42-14-18-46)31(49)32(51-23-9-7-22(8-10-23)33(35,36)37)12-4-15-44(21-32)30(48)24-19-41-13-11-25(24)34(38,39)40/h2-3,5-11,13,19,27,46H,4,12,14-18,20-21H2,1H3,(H,42,47)/t27-,32-/m0/s1
  • InChiKey: 
    DDSNPBUEIWBYGY-UCGGBYDDSA-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. cr

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.02 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 723.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 3.26
TPSA 124.54
RB 11
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 cr MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.02
Ta Structure Name Drugbank ID
0.5514 AZD-9977 DB15418
0.5454 Indinavir DB00224
0.5120 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4977 Aminocandin DB05128
0.4813 Niaprazine DB13687
0.4808 JNJ-39220675 DB12929
0.4755 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.4755 Aplaviroc DB06497
0.4739 Epelsiban DB11934
0.4734 Vicriviroc DB06652
0.4724 Pasireotide DB06663
0.4675 Tavilermide DB12441
0.4602 N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide DB01721
0.4565 Anidulafungin DB00362
0.4549 Moxifloxacin DB00218