iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2349

Identifiers

  • Canonical SMILES: 
    CCC[C@H]1N(CCC[C@@]1(Oc1ccc(cc1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCOC)C(=O)c1cnccc1C(F)(F)F
  • IUPAC name: 
    1-[2-(2-methoxyethoxy)phenyl]-4-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazine
  • InChi: 
    InChI=1S/C36H40F6N4O5/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/h4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3/t31-,34+/m1/s1
  • InChiKey: 
    WAKAOKPIMUQSES-FJQKOURKSA-N

External links


24966258
CHEMBL3304544

External search

Bibliography (1)

Publication Name
Ma Yao, Lahue Brian R., Gibeau Craig R., Shipps Gerald W., Bogen Stéphane L., Wang Yaolin, Guo Zhuyan, Guzi Timothy J.. . Pivotal Role of an Aliphatic Side Chain in the Development of an HDM2 Inhibitor ACS Medicinal Chemistry Letters. Compound 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 722.29 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 6.18
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml500019s Compound 10 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.62
10.1021/ml500019s Compound 10 MDM2
Q00987 		P53
P04637 		Cellular assay cell Titer-Glo assay SJSA1 cells pIC50 (half maximal inhibitory concentration, -log10) 5.92
Ta Structure Name Drugbank ID
0.5275 AZD-9977 DB15418
0.5070 Indinavir DB00224
0.4787 Niaprazine DB13687
0.4714 JNJ-39220675 DB12929
0.4641 Vicriviroc DB06652
0.4626 Aminocandin DB05128
0.4608 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4519 Aplaviroc DB06497
0.4468 Tavilermide DB12441
0.4455 Lefradafiban DB04863
0.4440 Cadazolid DB11847
0.4429 Naronapride DB05542
0.4423 Pasireotide DB06663
0.4419 Ondelopran DB12585
0.4409 Tasquinimod DB05861