iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 84

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1cc(C)c(F)cc1O[C@@H]2c1ccc(Br)cc1)c1ccc(Br)cc1
  • InChi: 
    InChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3/t23-,25+/m0/s1
  • InChiKey: 
    SPIVDVDFJKYYRU-UKILVPOCSA-N

External links


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External search

Bibliography (1)

Publication Name
Allen JG, Bourbeau MP, Wohlhieter GE, Bartberger MD, Michelsen K, Hungate R, Gadwood RC, Gaston RD, Evans B, Mann LW, Matison ME, Schneider S, Huang X, Yu D, Andrews PS, Reichelt A, Long AM, Yakowec P, Yang EY, Lee TA, Oliner JD. . Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction. Journal of medicinal chemistry. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 579.99 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 7.16
TPSA 43.18
RB 2
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
19856920 34 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.32
Ta Structure Name Drugbank ID
0.4475 BMS-394136 DB12067
0.3754 GDC-0927 DB14934
0.3704 Parsaclisib DB14867
0.3471 Posaconazole DB01263
0.3462 Naldemedine DB11691
0.3414 Desvancosaminyl vancomycin DB04529
0.3402 (4aS,6R,8aS)-11-[8-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium DB02673
0.3386 Vancomycin DB00512
0.3380 LY-2881835 DB15046
0.3342 Balhimycin DB04111
0.3333 4-epi-vancosaminyl derivative of vancomycin DB04431
0.3323 Rocacetrapib DB15437
0.3292 Oritavancin DB04911
0.3283 Telavancin DB06402
0.3279 E-2012 DB05171