iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 48

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1
  • InChi: 
    InChI=1S/C37H44N6O7S3/c1-40(2)20-19-30(27-51-32-7-5-4-6-8-32)38-35-18-17-34(25-36(35)43(45)46)53(49,50)39-37(44)29-11-13-31(14-12-29)42-23-21-41(22-24-42)26-28-9-15-33(16-10-28)52(3,47)48/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    IZSMBGOCWQYYAX-SSEXGKCCSA-N

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. 23s

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 780.24 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 3.96
TPSA 164.95
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 23s BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23s B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.04
Ta Structure Name Drugbank ID
0.5372 Navitoclax DB12340
0.4568 Venetoclax DB11581
0.4534 Sulfabenzamide DB09355
0.4348 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4247 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4029 CNV-2197944 DB15229
0.3988 Saccharin DB12418
0.3942 Amisulpride DB06288
0.3915 Nelfinavir DB00220
0.3891 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3882 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.3877 SC-74020 DB01630
0.3866 Thioproperazine DB01622
0.3865 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3862 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986