iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1202

Identifiers

  • Canonical SMILES: 
    CCC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C48H63ClN6O4S3/c1-7-11-37(32-60-39-12-9-8-10-13-39)52-43-19-18-40(28-45(43)61(56,57)47(2,3)4)62(58,59)53-46-41-23-27-55(31-44(41)50-33-51-46)38-21-25-54(26-22-38)30-35-20-24-48(5,6)29-42(35)34-14-16-36(49)17-15-34/h8-10,12-19,28,33,37-38,52H,7,11,20-27,29-32H2,1-6H3,(H,50,51,53)/t37-/m1/s1
  • InChiKey: 
    SUCMWQBKNHGKJQ-DIPNUNPCSA-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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 918.38 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.81
TPSA 124.60
RB 15
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 18 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.24
Ta Structure Name Drugbank ID
0.5737 Navitoclax DB12340
0.4130 Venetoclax DB11581
0.3799 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3771 Presatovir DB12165
0.3695 Cyclothiazide DB00606
0.3634 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3616 Vintafolide DB05168
0.3583 GDC-0349 DB13072
0.3571 Sulfaisodimidine DB13283
0.3562 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3562 Tianeptine DB09289
0.3538 Quinupristin DB01369
0.3535 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
0.3513 Ceritinib DB09063
0.3508 SU-11652 DB08009