iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 650

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1)c1ccc(Br)cc1
  • InChi: 
    InChI=1S/C25H18Br2N4O/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: 
    HPLRNIWPMGIMAW-LADGPHEKSA-N

External links


44549359
CHEMBL1771706
26336502

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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.93 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 547.98 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 6.51
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 11 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.93
Ta Structure Name Drugbank ID
0.4318 BMS-394136 DB12067
0.3750 GDC-0927 DB14934
0.3508 LY-2881835 DB15046
0.3385 (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
0.3381 Rocaglamide DB15495
0.3368 Iclaprim DB06358
0.3368 (S)-iclaprim DB07938
0.3368 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine DB08741
0.3368 Galicaftor DB14894
0.3354 Parsaclisib DB14867
0.3354 MK-1775 DB11740
0.3347 Cannabichromene DB14735
0.3346 Didesmethylrocaglamide DB15496
0.3321 Monastrol DB04331
0.3307 Naldemedine DB11691