iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 542

Identifiers

  • Canonical SMILES: 
    COCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@H]1CC=C)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
  • InChi: 
    InChI=1S/C36H38F6N4O5/c1-3-7-31-34(51-26-12-10-25(11-13-26)35(37,38)39,15-6-17-46(31)32(47)27-24-43-16-14-28(27)36(40,41)42)33(48)45-20-18-44(19-21-45)29-8-4-5-9-30(29)50-23-22-49-2/h3-5,8-14,16,24,31H,1,6-7,15,17-23H2,2H3/t31-,34-/m0/s1
  • InChiKey: 
    QKOYVKQWXLFSPH-VBTAUBHQSA-N

External links


168318177

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. n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 720.27 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 5.88
TPSA 84.44
RB 13
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 n MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.5156 AZD-9977 DB15418
0.4821 Indinavir DB00224
0.4592 Niaprazine DB13687
0.4541 JNJ-39220675 DB12929
0.4529 Naronapride DB05542
0.4502 Paritaprevir DB09297
0.4470 Vicriviroc DB06652
0.4444 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4380 Tasquinimod DB05861
0.4380 Tavilermide DB12441
0.4346 Aminocandin DB05128
0.4332 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4324 Cisapride DB00604
0.4302 Cadazolid DB11847
0.4296 Sovaprevir DB12069