iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1069

Identifiers

  • Canonical SMILES: 
    C[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C41H42ClF3N6O4S3/c1-28(26-56-33-8-3-2-4-9-33)48-37-16-15-34(23-39(37)57(52,53)41(43,44)45)58(54,55)49-40-36-19-22-51(25-38(36)46-27-47-40)32-17-20-50(21-18-32)24-30-7-5-6-10-35(30)29-11-13-31(42)14-12-29/h2-16,23,27-28,32,48H,17-22,24-26H2,1H3,(H,46,47,49)/t28-/m1/s1
  • InChiKey: 
    JEDJRWSFHBODBF-MUUNZHRXSA-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. 44

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.63 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 870.21 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.87
TPSA 124.60
RB 13
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 44 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.63
Ta Structure Name Drugbank ID
0.4647 Navitoclax DB12340
0.4095 Sulfaisodimidine DB13283
0.4056 GDC-0349 DB13072
0.3915 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
0.3804 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3742 Presatovir DB12165
0.3695 Sulfametomidine DB13485
0.3639 Sparsentan DB12548
0.3607 Tianeptine DB09289
0.3603 TAK-901 DB12756
0.3590 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3542 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3534 Dubermatinib DB15187
0.3532 Talotrexin DB06178
0.3531 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