iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1122

Identifiers

  • Canonical SMILES: 
    C[C@H]1Cc2c(CN1C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C45H51ClF3N7O4S3/c1-31-25-40-42(28-56(31)36-20-23-55(24-21-36)27-33-9-7-8-12-39(33)32-13-15-34(46)16-14-32)50-30-51-44(40)53-63(59,60)38-17-18-41(43(26-38)62(57,58)45(47,48)49)52-35(19-22-54(2)3)29-61-37-10-5-4-6-11-37/h4-18,26,30-31,35-36,52H,19-25,27-29H2,1-3H3,(H,50,51,53)/t31-,35+/m0/s1
  • InChiKey: 
    BGHYXWAGTHCGIM-MFACQUFMSA-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. 49

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.48 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 7.13
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 49 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.48
Ta Structure Name Drugbank ID
0.4905 Navitoclax DB12340
0.3870 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
0.3867 GDC-0349 DB13072
0.3862 Sulfaisodimidine DB13283
0.3715 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3709 Presatovir DB12165
0.3626 Quinupristin DB01369
0.3556 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3546 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 PF-03814735 DB13059
0.3503 Lenacapavir DB15673
0.3498 Sulfametomidine DB13485
0.3494 Sparsentan DB12548
0.3493 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3481 Tianeptine DB09289