iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 936

Identifiers

  • Canonical SMILES: 
    CCCCC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O)OC
  • IUPAC name: 
    4-(4-butyl-4-methoxypiperidin-1-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C35H47N5O6S2/c1-5-6-19-35(46-4)20-23-39(24-21-35)29-14-12-27(13-15-29)34(41)37-48(44,45)31-16-17-32(33(25-31)40(42)43)36-28(18-22-38(2)3)26-47-30-10-8-7-9-11-30/h7-17,25,28,36H,5-6,18-24,26H2,1-4H3,(H,37,41)/t28-/m1/s1
  • InChiKey: 
    PKTRSCZRZRTGKO-MUUNZHRXSA-N

External links


24776216

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. 8c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 697.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.21
TPSA 136.80
RB 16
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 8c BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.70
17256834 8c B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.89
Ta Structure Name Drugbank ID
0.5310 Navitoclax DB12340
0.4621 Venetoclax DB11581
0.4481 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4451 Sulfabenzamide DB09355
0.4308 Pipotiazine DB01621
0.4180 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4167 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4050 Zafirlukast DB00549
0.4022 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide DB03031
0.4010 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3991 Nelfinavir DB00220
0.3956 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide DB04032
0.3947 Repinotan DB06506
0.3918 Saccharin DB12418
0.3871 VX-659 DB15177