iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1297

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C45H57ClN8O4S2/c1-45(2)21-16-39(32-10-12-34(46)13-11-32)33(27-45)28-52-23-18-36(19-24-52)53-25-20-40-42(29-53)47-31-48-44(40)50-60(57,58)38-14-15-41(43(26-38)54(55)56)49-35(17-22-51(3)4)30-59-37-8-6-5-7-9-37/h5-15,26,31,35-36,49H,16-25,27-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
  • InChiKey: 
    DKHLWMPARDHZAN-PGUFJCEWSA-N

External links


51041790

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 872.36 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.57
TPSA 139.52
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 2 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.51
Ta Structure Name Drugbank ID
0.5280 Navitoclax DB12340
0.4759 Venetoclax DB11581
0.3919 Presatovir DB12165
0.3788 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3699 GDC-0349 DB13072
0.3684 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3680 Quinupristin DB01369
0.3664 Vintafolide DB05168
0.3639 Tianeptine DB09289
0.3623 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3609 Sulfaisodimidine DB13283
0.3578 PF-03814735 DB13059
0.3567 Henatinib DB13019
0.3523 Bleomycin DB00290
0.3518 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE DB07216