iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 817

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)[C@H]1CC[C@@](O)(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C45H50ClF3N6O5S3/c1-54(2)24-20-34(29-61-36-9-4-3-5-10-36)52-40-17-16-37(26-42(40)62(57,58)45(47,48)49)63(59,60)53-43-39-21-25-55(28-41(39)50-30-51-43)35-18-22-44(56,23-19-35)27-32-8-6-7-11-38(32)31-12-14-33(46)15-13-31/h3-17,26,30,34-35,52,56H,18-25,27-29H2,1-2H3,(H,50,51,53)/t34-,35-,44-/m1/s1
  • InChiKey: 
    BYJHWFAOZXGAHA-DGHVKXBUSA-N

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. 64

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 942.26 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 7.58
TPSA 144.83
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 64 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.5047 Navitoclax DB12340
0.3854 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
0.3806 GDC-0349 DB13072
0.3775 Quinupristin DB01369
0.3704 Tianeptine DB09289
0.3699 Presatovir DB12165
0.3682 Sulfaisodimidine DB13283
0.3676 Vintafolide DB05168
0.3666 PF-232798 DB14813
0.3643 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3639 BMS-214662 DB12234
0.3581 Metoserpate DB11530
0.3559 Lenacapavir DB15673
0.3545 Venetoclax DB11581
0.3540 Rivipansel DB12778