iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 485

Identifiers

  • Canonical SMILES: 
    C[C@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C47H53ClF3N7O5S3/c1-33(40-9-5-6-10-41(40)34-11-13-35(48)14-12-34)57-22-18-37(19-23-57)58-24-20-42-44(30-58)52-32-53-46(42)55-66(61,62)39-15-16-43(45(29-39)65(59,60)47(49,50)51)54-36(17-21-56-25-27-63-28-26-56)31-64-38-7-3-2-4-8-38/h2-16,29,32-33,36-37,54H,17-28,30-31H2,1H3,(H,52,53,55)/t33-,36+/m0/s1
  • InChiKey: 
    FMAONFVXGQBHSS-MSEJLTFDSA-N

External links


168318196

External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 42

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.01 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 983.29 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.77
TPSA 137.07
RB 16
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
WO2011029842 42 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.01
Ta Structure Name Drugbank ID
0.5336 Navitoclax DB12340
0.4214 GDC-0349 DB13072
0.3971 Quinupristin DB01369
0.3893 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3726 Sulfaisodimidine DB13283
0.3692 Presatovir DB12165
0.3649 Bleomycin DB00290
0.3645 Omidenepag isopropyl DB15071
0.3633 CH-5132799 DB13051
0.3625 Elobixibat DB12486
0.3603 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3588 Satavaptan DB14923
0.3569 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3557 Sparsentan DB12548
0.3553 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747