iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 182

Identifiers

  • Canonical SMILES: 
    CC(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(Br)c(F)c1
  • IUPAC name: 
    N-[2-[4-[3-(4-bromo-3-fluorophenoxy)-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]acetamide
  • InChi: 
    InChI=1S/C31H30BrF4N5O4/c1-20(42)38-26-5-2-3-6-27(26)39-13-15-40(16-14-39)29(44)30(45-21-7-8-24(32)25(33)17-21)10-4-12-41(19-30)28(43)22-18-37-11-9-23(22)31(34,35)36/h2-3,5-9,11,17-18H,4,10,12-16,19H2,1H3,(H,38,42)/t30-/m0/s1
  • InChiKey: 
    WJADICXXRRMDLG-PMERELPUSA-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. au

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.29 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 691.14 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.27
TPSA 95.08
RB 7
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 au MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.29
Ta Structure Name Drugbank ID
0.5535 AZD-9977 DB15418
0.5081 Niaprazine DB13687
0.5046 Indinavir DB00224
0.4904 JNJ-39220675 DB12929
0.4654 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4550 Vicriviroc DB06652
0.4542 Aminocandin DB05128
0.4480 Cadazolid DB11847
0.4410 Paritaprevir DB09297
0.4357 D-Levofloxacin DB03034
0.4357 Levofloxacin DB01137
0.4357 Ofloxacin DB01165
0.4351 Pasireotide DB06663
0.4346 Sarizotan DB06454
0.4332 Ondelopran DB12585