iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 651

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    4-(4-benzoylpiperazin-1-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C36H40N6O6S2/c1-39(2)20-19-29(26-49-31-11-7-4-8-12-31)37-33-18-17-32(25-34(33)42(45)46)50(47,48)38-35(43)27-13-15-30(16-14-27)40-21-23-41(24-22-40)36(44)28-9-5-3-6-10-28/h3-18,25,29,37H,19-24,26H2,1-2H3,(H,38,43)/t29-/m1/s1
  • InChiKey: 
    ZCOASPBHOFKONX-GDLZYMKVSA-N

External links


16109116
CHEMBL385104
17266529

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. 20

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 716.25 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 4.49
TPSA 147.88
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 20 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.21
17256834 20 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
Ta Structure Name Drugbank ID
0.5376 Navitoclax DB12340
0.4620 Sulfabenzamide DB09355
0.4564 Venetoclax DB11581
0.4317 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4262 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4061 Saccharin DB12418
0.4036 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.4020 CNV-2197944 DB15229
0.4009 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4000 Amisulpride DB06288
0.3991 SC-74020 DB01630
0.3927 Thioproperazine DB01622
0.3925 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3922 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3905 Nelfinavir DB00220