iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 754

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(cc2)-c2ccccc2)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-phenylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C48H50N6O5S2/c1-51(2)28-27-41(35-60-43-14-7-4-8-15-43)49-46-26-25-44(33-47(46)54(56)57)61(58,59)50-48(55)39-21-23-42(24-22-39)53-31-29-52(30-32-53)34-40-13-9-10-16-45(40)38-19-17-37(18-20-38)36-11-5-3-6-12-36/h3-26,33,41,49H,27-32,34-35H2,1-2H3,(H,50,55)/t41-/m1/s1
  • InChiKey: 
    WFNXNJFAMBCPBZ-VQJSHJPSSA-N

External links


16109162
CHEMBL376409
17266575

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. 23p

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 854.33 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.50
TPSA 130.81
RB 16
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 23p BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23p B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
Ta Structure Name Drugbank ID
0.5285 Navitoclax DB12340
0.4561 Venetoclax DB11581
0.4269 Sulfabenzamide DB09355
0.4124 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4103 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4026 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3991 AZD-7295 DB12724
0.3972 CNV-2197944 DB15229
0.3889 SC-74020 DB01630
0.3842 Saccharin DB12418
0.3801 Nelfinavir DB00220
0.3800 Omidenepag isopropyl DB15071
0.3750 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3744 Thioproperazine DB01622
0.3713 Repinotan DB06506