iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 641

Identifiers

  • Canonical SMILES: 
    CCc1ccc2O[C@@H](C3=C(N(C)c4ncnn4[C@H]3c3ccc(Br)cc3)c2c1)c1ccc(Br)cc1
  • InChi: 
    InChI=1S/C27H22Br2N4O/c1-3-16-4-13-22-21(14-16)25-23(26(34-22)18-7-11-20(29)12-8-18)24(17-5-9-19(28)10-6-17)33-27(32(25)2)30-15-31-33/h4-15,24,26H,3H2,1-2H3/t24-,26+/m0/s1
  • InChiKey: 
    VBADVYAYXYBYJN-AZGAKELHSA-N

External links


44549892

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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 576.02 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 7.46
TPSA 43.18
RB 3
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 28 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.49
Ta Structure Name Drugbank ID
0.4255 BMS-394136 DB12067
0.3741 GDC-0927 DB14934
0.3454 LY-2881835 DB15046
0.3424 (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
0.3397 Desvancosaminyl vancomycin DB04529
0.3395 Parsaclisib DB14867
0.3377 Naldemedine DB11691
0.3369 Vancomycin DB00512
0.3353 MK-1775 DB11740
0.3333 Rocaglamide DB15495
0.3325 Balhimycin DB04111
0.3322 Galicaftor DB14894
0.3322 Iclaprim DB06358
0.3322 (S)-iclaprim DB07938
0.3322 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine DB08741