iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2350

Identifiers

  • Canonical SMILES: 
    COCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CC(O)CO)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    3-[(2R,3S)-3-{4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl}-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-2-yl]propane-1,2-diol
  • InChi: 
    InChI=1S/C36H40F6N4O7/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3/t25?,31-,34+/m1/s1
  • InChiKey: 
    VIVLZPBBGBMFDQ-UJJIYMDQSA-N

External links


24967335
CHEMBL3304678

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 11a

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 754.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 3.60
TPSA 124.90
RB 14
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 11a MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.62
10.1021/ml500019s Compound 11a MDM2
Q00987 		P53
P04637 		Cellular assay cell Titer-Glo assay SJSA1 cells pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.5066 AZD-9977 DB15418
0.4866 Indinavir DB00224
0.4762 Aminocandin DB05128
0.4685 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4602 Tavilermide DB12441
0.4601 Aplaviroc DB06497
0.4568 Niaprazine DB13687
0.4567 Cadazolid DB11847
0.4549 Midostaurin DB06595
0.4520 JNJ-39220675 DB12929
0.4491 Pasireotide DB06663
0.4450 Vicriviroc DB06652
0.4435 Anidulafungin DB00362
0.4424 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04373
0.4424 Zilucoplan DB15636