iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1553

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1Cl)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1nc(nc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1)C(F)(F)F
  • InChi: 
    InChI=1S/C47H55Cl2F6N7O4S3/c1-45(2)20-15-31(37(26-45)30-9-11-32(48)12-10-30)27-61-22-17-34(18-23-61)62-24-19-36-40(28-62)57-44(46(50,51)52)58-43(36)59-69(65,66)35-13-14-39(42(25-35)68(63,64)47(53,54)55)56-33(16-21-60(3)4)29-67-41-8-6-5-7-38(41)49/h5-14,25,33-34,56H,15-24,26-29H2,1-4H3,(H,57,58,59)/t33-/m1/s1
  • InChiKey: 
    KSTXEKPHQPXFHY-MGBGTMOVSA-N

External links


88540187

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.06 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1061.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 9.75
TPSA 127.84
RB 17
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 32 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.06
Ta Structure Name Drugbank ID
0.5877 Navitoclax DB12340
0.4230 Venetoclax DB11581
0.3787 Vintafolide DB05168
0.3764 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3740 Presatovir DB12165
0.3680 GDC-0349 DB13072
0.3569 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3544 Sulfaisodimidine DB13283
0.3520 Henatinib DB13019
0.3497 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3483 Quinupristin DB01369
0.3459 Bleomycin DB00290
0.3448 Vinpocetine DB12131
0.3448 Cyclothiazide DB00606
0.3433 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