iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1056

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1cc(Cl)cc(Cl)c1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H47Cl3F3N7O4S3/c1-55(2)17-13-34(27-62-36-22-32(46)21-33(47)23-36)53-40-12-11-37(24-42(40)63(58,59)44(48,49)50)64(60,61)54-43-39-16-20-57(26-41(39)51-28-52-43)35-14-18-56(19-15-35)25-30-5-3-4-6-38(30)29-7-9-31(45)10-8-29/h3-12,21-24,28,34-35,53H,13-20,25-27H2,1-2H3,(H,51,52,54)/t34-/m1/s1
  • InChiKey: 
    ZFEAPCUPWIPPAF-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. 41

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 995.19 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.91
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 41 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.59
Ta Structure Name Drugbank ID
0.4843 Navitoclax DB12340
0.3904 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
0.3854 GDC-0349 DB13072
0.3846 Sulfaisodimidine DB13283
0.3739 Presatovir DB12165
0.3655 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3576 Quinupristin DB01369
0.3545 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3515 Tianeptine DB09289
0.3485 Sulfametomidine DB13485
0.3484 Sparsentan DB12548
0.3450 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3446 Anatibant DB05038
0.3435 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3423 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666