iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 590

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1C#N)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H49ClN8O2S2/c1-51(2)22-18-36(30-56-38-9-4-3-5-10-38)49-42-17-16-39(26-34(42)27-46)57(54,55)50-44-41-21-25-53(29-43(41)47-31-48-44)37-19-23-52(24-20-37)28-33-8-6-7-11-40(33)32-12-14-35(45)15-13-32/h3-17,26,31,36-37,49H,18-25,28-30H2,1-2H3,(H,47,48,50)/t36-/m1/s1
  • InChiKey: 
    GKKQUCTYPNTJAE-PSXMRANNSA-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. 54

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.76 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 820.31 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 5.27
TPSA 117.49
RB 14
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 54 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.76
Ta Structure Name Drugbank ID
0.4118 GDC-0349 DB13072
0.4116 Navitoclax DB12340
0.4051 Sulfaisodimidine DB13283
0.3842 Presatovir DB12165
0.3764 Quinethazone DB01325
0.3696 BMS-214662 DB12234
0.3690 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
0.3669 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.3634 Bleomycin DB00290
0.3631 Quinupristin DB01369
0.3629 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.3615 Sparsentan DB12548
0.3608 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3604 Gemigliptin DB12412
0.3599 Talotrexin DB06178