iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 672

Identifiers

  • Canonical SMILES: 
    COc1ccc(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)N(=O)=O)cc1
  • InChi: 
    InChI=1S/C37H44N6O6S2/c1-40(2)20-19-30(27-50-33-7-5-4-6-8-33)38-35-18-17-34(25-36(35)43(45)46)51(47,48)39-37(44)29-11-13-31(14-12-29)42-23-21-41(22-24-42)26-28-9-15-32(49-3)16-10-28/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    LAMGQTLSEAGZMJ-SSEXGKCCSA-N

External links


168318136

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. 23m

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 732.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.12
TPSA 140.04
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 23m BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23m B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5346 Navitoclax DB12340
0.4810 Venetoclax DB11581
0.4345 Sulfabenzamide DB09355
0.4279 Amisulpride DB06288
0.4210 Darexaban DB12289
0.4135 Bitopertin DB12426
0.4129 Sultopride DB13273
0.4110 AZD-7295 DB12724
0.4054 Anatibant DB05038
0.4049 Elismetrep DB15287
0.4042 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4037 Taprenepag DB12623
0.4021 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4000 Repinotan DB06506
0.3982 CGS-27023 DB07556