iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 15

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1
  • InChi: 
    InChI=1S/C44H49ClF3N7O4S3/c1-53(2)21-17-34(29-60-36-12-4-3-5-13-36)51-40-16-15-37(26-42(40)61(56,57)44(46,47)48)62(58,59)52-43-39-20-24-55(28-41(39)49-30-50-43)35-18-22-54(23-19-35)27-32-9-6-7-14-38(32)31-10-8-11-33(45)25-31/h3-16,25-26,30,34-35,51H,17-24,27-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
  • InChiKey: 
    SWCUWBBMUCSKHT-UUWRZZSWSA-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. 97

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.31 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 927.26 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.70
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 97 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.31
Ta Structure Name Drugbank ID
0.4920 Navitoclax DB12340
0.3926 Sulfaisodimidine DB13283
0.3924 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
0.3919 GDC-0349 DB13072
0.3719 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3713 Presatovir DB12165
0.3588 Quinupristin DB01369
0.3574 Sparsentan DB12548
0.3552 Sulfametomidine DB13485
0.3514 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3511 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3483 Tianeptine DB09289
0.3475 TAK-901 DB12756
0.3448 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3443 Omidenepag isopropyl DB15071