iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 133

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccccc1
  • IUPAC name: 
    4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]-N-phenylpiperazine-1-carboxamide
  • InChi: 
    InChI=1S/C36H41N7O6S2/c1-40(2)20-19-29(26-50-31-11-7-4-8-12-31)37-33-18-17-32(25-34(33)43(46)47)51(48,49)39-35(44)27-13-15-30(16-14-27)41-21-23-42(24-22-41)36(45)38-28-9-5-3-6-10-28/h3-18,25,29,37H,19-24,26H2,1-2H3,(H,38,45)(H,39,44)/t29-/m1/s1
  • InChiKey: 
    YXKBOKPOXNALDG-GDLZYMKVSA-N

External links


16109117
CHEMBL437146
17266530

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 731.26 g/mol
HBA 13
HBD 3
HBA + HBD 16
AlogP 4.54
TPSA 159.91
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 22 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.52
17256834 22 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.60
Ta Structure Name Drugbank ID
0.5189 Navitoclax DB12340
0.4381 Venetoclax DB11581
0.4346 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4294 Sulfabenzamide DB09355
0.4071 Danirixin DB11922
0.4061 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea DB07817
0.4019 Quinethazone DB01325
0.4000 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.3973 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.3945 Metolazone DB00524
0.3944 Fenquizone DB13708
0.3864 Polythiazide DB01324
0.3853 Elubrixin DB12135
0.3846 SC-74020 DB01630
0.3812 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE DB08301