iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1225

Identifiers

  • Canonical SMILES: 
    COC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O)c1ccccc1Br
  • InChi: 
    InChI=1S/C37H42BrN5O6S2/c1-41(2)22-19-28(26-50-30-9-5-4-6-10-30)39-34-18-17-31(25-35(34)43(45)46)51(47,48)40-36(44)27-13-15-29(16-14-27)42-23-20-37(49-3,21-24-42)32-11-7-8-12-33(32)38/h4-18,25,28,39H,19-24,26H2,1-3H3,(H,40,44)/t28-/m1/s1
  • InChiKey: 
    JKRSSBLDOGFGMP-MUUNZHRXSA-N

External links


168315588

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. 8l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 795.18 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.94
TPSA 136.80
RB 14
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 8l BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.82
17256834 8l B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5182 Navitoclax DB12340
0.4784 Venetoclax DB11581
0.4592 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4280 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4069 VX-659 DB15177
0.3946 Sulfabenzamide DB09355
0.3908 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3893 Repinotan DB06506
0.3889 Pipotiazine DB01621
0.3885 Zafirlukast DB00549
0.3884 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3840 Elismetrep DB15287
0.3808 Omidenepag isopropyl DB15071
0.3804 Anatibant DB05038
0.3780 SC-74020 DB01630