iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 904

Identifiers

  • Canonical SMILES: 
    OC(=O)c1cccc(c1)-c1ccc(\C=c2/sc3=NC4=C(CCc5ccccc45)[C@@H](c4cccc(F)c4)n3c2=O)o1
  • InChi: 
    InChI=1S/C32H21FN2O4S/c33-22-9-4-7-20(16-22)29-25-13-11-18-5-1-2-10-24(18)28(25)34-32-35(29)30(36)27(40-32)17-23-12-14-26(39-23)19-6-3-8-21(15-19)31(37)38/h1-10,12,14-17,29H,11,13H2,(H,37,38)/b27-17-/t29-/m1/s1
  • InChiKey: 
    CKYGAKWJAJKWCA-USDTVRPUSA-N

External links


94251578
5008361

External search

Bibliography (1)

Publication Name
Feng Y, Ding X, Chen T, Chen L, Liu F, Jia X, Luo X, Shen X, Chen K, Jiang H, Wang H, Liu H, Liu D. . Design, synthesis, and interaction study of quinazoline-2(1H)-thione derivatives as novel potential Bcl-xL inhibitors. Journal of medicinal chemistry. 12c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 548.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.94
TPSA 83.11
RB 4
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20405848 12c BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.49
20405848 12c MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.07
20405848 12c B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.3516 Thiostrepton DB11467
0.3237 Rifalazil DB04934
0.3196 N-Methylmesoporphyrin Containing Copper DB02188
0.3192 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid DB08302
0.3163 Vintafolide DB05168
0.3058 Chlorophyll A DB02133
0.3025 Micafungin DB01141
0.3008 C-1027 Aromatized chromophore DB03933
0.3000 Relugolix DB11853
0.2998 Ciluprevir DB05868
0.2984 Lurbinectedin DB12674
0.2983 OTL-38 DB15413
0.2973 Exatecan DB12185
0.2972 GE-2270A DB02975
0.2971 LFF-571 DB13013