iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 236

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1ccccc1O[C@@H]2c1ccc(Cl)cc1)c1ccc(Br)cc1
  • InChi: 
    InChI=1S/C25H18BrClN4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-8-12-18(27)13-9-16)21(23)22(31-25(30)28-14-29-31)15-6-10-17(26)11-7-15/h2-14,22,24H,1H3/t22-,24+/m0/s1
  • InChiKey: 
    PQGSGKGNJOWFEG-LADGPHEKSA-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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 504.04 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 6.34
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 13 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.4540 BMS-394136 DB12067
0.3653 GDC-0927 DB14934
0.3531 Parsaclisib DB14867
0.3418 LY-2881835 DB15046
0.3370 Desvancosaminyl vancomycin DB04529
0.3345 Rocaglamide DB15495
0.3342 Vancomycin DB00512
0.3333 Galicaftor DB14894
0.3323 MK-1775 DB11740
0.3313 (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
0.3309 Didesmethylrocaglamide DB15496
0.3307 Cannabichromene DB14735
0.3301 Itraconazole DB01167
0.3299 Balhimycin DB04111
0.3290 Posaconazole DB01263