iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1402

Identifiers

  • Canonical SMILES: 
    CCC[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/C45H54ClF3N6O4S3/c1-4-8-34(29-60-36-9-6-5-7-10-36)52-40-16-15-37(25-42(40)61(56,57)45(47,48)49)62(58,59)53-43-38-20-24-55(28-41(38)50-30-51-43)35-18-22-54(23-19-35)27-32-17-21-44(2,3)26-39(32)31-11-13-33(46)14-12-31/h5-7,9-16,25,30,34-35,52H,4,8,17-24,26-29H2,1-3H3,(H,50,51,53)/t34-/m1/s1
  • InChiKey: 
    BVOUHCBXPGSSCX-UUWRZZSWSA-N

External links


88572775

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. 59

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 930.30 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 8.40
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 59 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.24
Ta Structure Name Drugbank ID
0.6039 Navitoclax DB12340
0.4251 Venetoclax DB11581
0.3807 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3778 Presatovir DB12165
0.3677 Vintafolide DB05168
0.3658 Cyclothiazide DB00606
0.3601 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3583 Quinupristin DB01369
0.3571 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3549 GDC-0349 DB13072
0.3548 Henatinib DB13019
0.3532 Sulfaisodimidine DB13283
0.3528 Tianeptine DB09289
0.3502 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
0.3482 Anhydrovinblastine DB12586