iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 467

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC2(CC(=NO2)c2ccccc2)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
  • InChi: 
    InChI=1S/C38H42N6O6S2/c1-42(2)22-19-30(27-51-32-11-7-4-8-12-32)39-34-18-17-33(25-36(34)44(46)47)52(48,49)41-37(45)29-13-15-31(16-14-29)43-23-20-38(21-24-43)26-35(40-50-38)28-9-5-3-6-10-28/h3-18,25,30,39H,19-24,26-27H2,1-2H3,(H,41,45)/t30-/m1/s1
  • InChiKey: 
    MBESHNJYUQJFTA-SSEXGKCCSA-N

External links


16109084
CHEMBL373713
17266498

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. 14a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 742.26 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.18
TPSA 149.16
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 14a BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.45
17256834 14a B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.36
Ta Structure Name Drugbank ID
0.5159 Navitoclax DB12340
0.4680 Venetoclax DB11581
0.4238 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4050 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3968 SC-74020 DB01630
0.3913 Repinotan DB06506
0.3758 VX-659 DB15177
0.3727 Omidenepag isopropyl DB15071
0.3705 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3700 Zafirlukast DB00549
0.3687 Sulfabenzamide DB09355
0.3671 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3659 Elismetrep DB15287
0.3627 Nivocasan DB12720
0.3609 Satavaptan DB14923