iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2351

Identifiers

  • Canonical SMILES: 
    COCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCO)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    2-[(2R,3S)-3-{4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl}-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]ethan-1-ol
  • InChi: 
    InChI=1S/C35H38F6N4O6/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3/t30-,33+/m1/s1
  • InChiKey: 
    GOOKVWRPGSXHEA-NDKRRWIDSA-N

External links


86302516
CHEMBL3305317

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 12

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 724.27 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 4.23
TPSA 104.67
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 12 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.62
10.1021/ml500019s Compound 12 MDM2
Q00987 		P53
P04637 		Cellular assay cell Titer-Glo assay SJSA1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.28
Ta Structure Name Drugbank ID
0.5134 AZD-9977 DB15418
0.4932 Indinavir DB00224
0.4760 Aminocandin DB05128
0.4749 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4639 Niaprazine DB13687
0.4622 Cadazolid DB11847
0.4599 Tavilermide DB12441
0.4597 Aplaviroc DB06497
0.4583 JNJ-39220675 DB12929
0.4546 Midostaurin DB06595
0.4512 Vicriviroc DB06652
0.4487 Pasireotide DB06663
0.4486 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04373
0.4430 Anidulafungin DB00362
0.4420 Zilucoplan DB15636