iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 528

Identifiers

  • Canonical SMILES: 
    Cc1ccc(O[C@]2(CCCN(C2)C(=O)c2cnccc2C(F)(F)F)C(=O)N2CCN(CC2)c2ccccn2)cc1
  • IUPAC name: 
    [3-(4-methylphenoxy)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
  • InChi: 
    InChI=1S/C29H30F3N5O3/c1-21-6-8-22(9-7-21)40-28(27(39)36-17-15-35(16-18-36)25-5-2-3-12-34-25)11-4-14-37(20-28)26(38)23-19-33-13-10-24(23)29(30,31)32/h2-3,5-10,12-13,19H,4,11,14-18,20H2,1H3/t28-/m0/s1
  • InChiKey: 
    AXHSICWWZKXUKL-NDEPHWFRSA-N

External links


168318186

External search

Bibliography (1)

Publication Name
Yaolin Wang, Rumin Zhang, Yao Ma, Brian R. Lahue, Gerald W. Shipps, Jr., Schering Corporation. . Method of using substituted piperidines that increase p53 activity None. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 553.23 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 4.02
TPSA 78.87
RB 6
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
WO2008005266 3 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.82
Ta Structure Name Drugbank ID
0.5168 Indinavir DB00224
0.5093 AZD-9977 DB15418
0.4972 Niaprazine DB13687
0.4877 JNJ-39220675 DB12929
0.4806 ORM-13070 C-11 DB15324
0.4800 ALK-4290 DB15269
0.4792 ABT-384 DB12501
0.4762 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4749 XL-888 DB12981
0.4657 Vicriviroc DB06652
0.4640 Aminocandin DB05128
0.4615 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE DB08543
0.4609 PF-00217830 DB12998
0.4546 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4533 AZD-4017 DB14875