iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 962

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccn1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-(pyridin-2-ylmethylidene)piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C36H40N6O5S2/c1-40(2)21-19-30(26-48-32-9-4-3-5-10-32)38-34-16-15-33(25-35(34)42(44)45)49(46,47)39-36(43)28-11-13-31(14-12-28)41-22-17-27(18-23-41)24-29-8-6-7-20-37-29/h3-16,20,24-25,30,38H,17-19,21-23,26H2,1-2H3,(H,39,43)/t30-/m1/s1
  • InChiKey: 
    AXRKKWXXRAOBEV-SSEXGKCCSA-N

External links


16109152
CHEMBL221708
17266565

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 10i

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 700.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 4.97
TPSA 140.46
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 10i BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.34
17256834 10i B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.44
Ta Structure Name Drugbank ID
0.5275 Navitoclax DB12340
0.4817 Venetoclax DB11581
0.3925 Sulfabenzamide DB09355
0.3865 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3810 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3761 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.3740 Omidenepag isopropyl DB15071
0.3724 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3717 Azatadine DB00719
0.3682 Pipotiazine DB01621
0.3679 VX-659 DB15177
0.3660 Zafirlukast DB00549
0.3629 Desloratadine DB00967
0.3594 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.3576 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583