iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1440

Identifiers

  • Canonical SMILES: 
    CN1c2ncnn2[C@H](C2=C1c1ccc(Cl)cc1O[C@@H]2c1ccc(Br)cc1)c1ccc(Br)cc1
  • InChi: 
    InChI=1S/C25H17Br2ClN4O/c1-31-23-19-11-10-18(28)12-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3/t22-,24+/m0/s1
  • InChiKey: 
    QRBDGQPLKRDMBQ-LADGPHEKSA-N

External links


44549895

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 581.95 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 7.11
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 31 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.82
Ta Structure Name Drugbank ID
0.4511 BMS-394136 DB12067
0.3626 GDC-0927 DB14934
0.3509 Parsaclisib DB14867
0.3425 Desvancosaminyl vancomycin DB04529
0.3396 Vancomycin DB00512
0.3394 LY-2881835 DB15046
0.3350 Balhimycin DB04111
0.3342 4-epi-vancosaminyl derivative of vancomycin DB04431
0.3333 Oritavancin DB04911
0.3333 (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
0.3311 Galicaftor DB14894
0.3304 MK-1775 DB11740
0.3290 Telavancin DB06402
0.3281 Cannabichromene DB14735
0.3275 Rocaglamide DB15495