iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1513

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1)c1ccc(F)cc1
  • InChi: 
    InChI=1S/C25H18BrFN4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-6-10-17(26)11-7-16)21(23)22(31-25(30)28-14-29-31)15-8-12-18(27)13-9-15/h2-14,22,24H,1H3/t22-,24+/m0/s1
  • InChiKey: 
    SQANGVSPIJUOIT-LADGPHEKSA-N

External links


44549627

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.73 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 488.06 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.88
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 19 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.73
Ta Structure Name Drugbank ID
0.4586 BMS-394136 DB12067
0.3755 GDC-0927 DB14934
0.3616 Parsaclisib DB14867
0.3553 Posaconazole DB01263
0.3467 LY-2881835 DB15046
0.3446 E-2012 DB05171
0.3394 (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
0.3351 Naldemedine DB11691
0.3345 Rocaglamide DB15495
0.3333 Monastrol DB04331
0.3333 Galicaftor DB14894
0.3321 Astemizole DB00637
0.3297 Desvancosaminyl vancomycin DB04529
0.3288 Iclaprim DB06358
0.3288 (S)-iclaprim DB07938