iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1031

Identifiers

  • Canonical SMILES:
    CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
  • InChi:
    InChI=1S/C47H61ClN6O4S3/c1-7-36(31-59-38-11-9-8-10-12-38)51-42-18-17-39(27-44(42)60(55,56)46(2,3)4)61(57,58)52-45-41-22-26-54(30-43(41)49-32-50-45)37-20-24-53(25-21-37)29-34-28-47(5,6)23-19-40(34)33-13-15-35(48)16-14-33/h8-18,27,32,36-37,51H,7,19-26,28-31H2,1-6H3,(H,49,50,52)/t36-/m1/s1
  • InChiKey:
    RMYSCXJMUWMWJY-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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.16 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 904.36 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.33
TPSA 124.60
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 14 BCL2
P10415

Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.16
Ta Structure Name Drugbank ID
0.5793 Navitoclax DB12340
0.4126 Venetoclax DB11581
0.3834 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3764 Presatovir DB12165
0.3686 Cyclothiazide DB00606
0.3667 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3616 GDC-0349 DB13072
0.3612 Sulfaisodimidine DB13283
0.3597 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3597 Tianeptine DB09289
0.3569 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
0.3556 Vintafolide DB05168
0.3540 SU-11652 DB08009
0.3531 Henatinib DB13019
0.3528 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