iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2348

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: 
    1-[2-(2-methoxyethoxy)phenyl]-4-[(2R,3S)-2-(prop-2-en-1-yl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazine
  • 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+/m1/s1
  • InChiKey: 
    QKOYVKQWXLFSPH-FJQKOURKSA-N

External links


23642310
CHEMBL3233018

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 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.39 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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml500019s Compound 9 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.39
10.1021/ml500019s Compound 9 MDM2
Q00987 		P53
P04637 		Cellular assay cell Titer-Glo assay SJSA1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.00
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