iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1481

Identifiers

  • Canonical SMILES: 
    C[C@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C45H51ClF3N7O4S3/c1-31(38-11-7-8-12-39(38)32-13-15-33(46)16-14-32)55-24-20-35(21-25-55)56-26-22-40-42(28-56)50-30-51-44(40)53-63(59,60)37-17-18-41(43(27-37)62(57,58)45(47,48)49)52-34(19-23-54(2)3)29-61-36-9-5-4-6-10-36/h4-18,27,30-31,34-35,52H,19-26,28-29H2,1-3H3,(H,50,51,53)/t31-,34+/m0/s1
  • InChiKey: 
    SFKFJKZVOGQGAY-AFPLUKJUSA-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. 51

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 941.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.07
TPSA 127.84
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 51 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.46
Ta Structure Name Drugbank ID
0.5016 Navitoclax DB12340
0.3979 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
0.3880 GDC-0349 DB13072
0.3878 Sulfaisodimidine DB13283
0.3720 Presatovir DB12165
0.3681 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3676 Quinupristin DB01369
0.3599 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3586 Tianeptine DB09289
0.3521 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3514 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide DB01967
0.3512 Sulfametomidine DB13485
0.3508 PF-232798 DB14813
0.3504 Sparsentan DB12548
0.3500 PF-5190457 DB14870