iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1438

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1ccccc1O[C@@H]2c1ccc(Cl)cc1)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C25H18Cl2N4O/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: 
    TVZQVERUCXVELL-LADGPHEKSA-N

External links


44549358

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 460.09 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 6.18
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 10 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.92
Ta Structure Name Drugbank ID
0.4658 BMS-394136 DB12067
0.3660 GDC-0927 DB14934
0.3492 Parsaclisib DB14867
0.3420 LY-2881835 DB15046
0.3415 Cannabichromene DB14735
0.3364 MK-1775 DB11740
0.3354 (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
0.3345 Rocaglamide DB15495
0.3344 Itraconazole DB01167
0.3333 Desvancosaminyl vancomycin DB04529
0.3333 Galicaftor DB14894
0.3333 Posaconazole DB01263
0.3309 Didesmethylrocaglamide DB15496
0.3308 Lavoltidine DB12884
0.3306 Vancomycin DB00512