iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 412

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC[C@H](CSc2ccccc2F)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc2ncnc3CN(CCc23)C2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
  • InChi: 
    InChI=1S/C49H61ClF4N8O4S3/c1-48(2)19-14-35(41(29-48)34-8-10-36(50)11-9-34)30-61-21-16-38(17-22-61)62-23-18-40-44(31-62)55-33-56-47(40)58-69(65,66)39-12-13-43(46(28-39)68(63,64)49(52,53)54)57-37(15-20-60-26-24-59(3)25-27-60)32-67-45-7-5-4-6-42(45)51/h4-13,28,33,37-38,57H,14-27,29-32H2,1-3H3,(H,55,56,58)/t37-/m1/s1
  • InChiKey: 
    BFVYSLPKFAJRAU-DIPNUNPCSA-N

External links


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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. 55

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1032.36 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.28
TPSA 131.08
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 55 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.46
Ta Structure Name Drugbank ID
0.6274 Navitoclax DB12340
0.4324 Venetoclax DB11581
0.3791 Presatovir DB12165
0.3750 Quinupristin DB01369
0.3715 Vintafolide DB05168
0.3647 Vorolanib DB15247
0.3641 LY-2090314 DB11913
0.3636 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3621 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3609 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
0.3604 Henatinib DB13019
0.3553 Sparsentan DB12548
0.3546 Pibrentasvir DB13878
0.3529 Famitinib DB11741
0.3500 SU-11652 DB08009