iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 303

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)C1CCCCC1
  • InChi: 
    InChI=1S/C37H49N5O6S2/c1-40(2)23-20-30(27-49-32-12-8-5-9-13-32)38-34-19-18-33(26-35(34)42(44)45)50(46,47)39-36(43)28-14-16-31(17-15-28)41-24-21-37(48-3,22-25-41)29-10-6-4-7-11-29/h5,8-9,12-19,26,29-30,38H,4,6-7,10-11,20-25,27H2,1-3H3,(H,39,43)/t30-/m1/s1
  • InChiKey: 
    UPFYBJZBOXFORE-SSEXGKCCSA-N

External links


168318235

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. 8d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 723.31 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.56
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 8d BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.18
17256834 8d B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.10
Ta Structure Name Drugbank ID
0.5269 Navitoclax DB12340
0.4639 Venetoclax DB11581
0.4432 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4398 Sulfabenzamide DB09355
0.4264 Pipotiazine DB01621
0.4136 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4128 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4056 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide DB03031
0.4019 Nelfinavir DB00220
0.4016 Zafirlukast DB00549
0.3989 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide DB04032
0.3971 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3913 Repinotan DB06506
0.3873 Saccharin DB12418
0.3843 VX-659 DB15177