iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 585

Identifiers

  • Canonical SMILES: 
    C[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C43H50ClF3N6O4S3/c1-29(27-58-34-7-5-4-6-8-34)50-38-14-13-35(23-40(38)59(54,55)43(45,46)47)60(56,57)51-41-36-18-22-53(26-39(36)48-28-49-41)33-16-20-52(21-17-33)25-31-15-19-42(2,3)24-37(31)30-9-11-32(44)12-10-30/h4-14,23,28-29,33,50H,15-22,24-27H2,1-3H3,(H,48,49,51)/t29-/m1/s1
  • InChiKey: 
    FGFRYAIIXPFFGL-GDLZYMKVSA-N

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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. 45

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 902.27 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.44
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 45 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.44
Ta Structure Name Drugbank ID
0.5934 Navitoclax DB12340
0.4226 Venetoclax DB11581
0.3815 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3786 Presatovir DB12165
0.3667 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3647 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3640 Sulfaisodimidine DB13283
0.3639 GDC-0349 DB13072
0.3621 Tianeptine DB09289
0.3618 Cyclothiazide DB00606
0.3590 Henatinib DB13019
0.3549 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
0.3542 Vintafolide DB05168
0.3529 Enzastaurin DB06486
0.3520 SU-11652 DB08009