iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1598

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1C#N
  • IUPAC name: 
    4-[4-[(2-cyanophenyl)methylidene]piperidin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C38H40N6O5S2/c1-42(2)21-20-32(27-50-34-10-4-3-5-11-34)40-36-17-16-35(25-37(36)44(46)47)51(48,49)41-38(45)29-12-14-33(15-13-29)43-22-18-28(19-23-43)24-30-8-6-7-9-31(30)26-39/h3-17,24-25,32,40H,18-23,27H2,1-2H3,(H,41,45)/t32-/m1/s1
  • InChiKey: 
    VZPPLAMKJVEBAM-JGCGQSQUSA-N

External links


16109080
CHEMBL373544
17266495

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. 10h

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 724.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.81
TPSA 151.36
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 10h BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.89
17256834 10h B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5410 Navitoclax DB12340
0.4684 Venetoclax DB11581
0.4011 Sulfabenzamide DB09355
0.3884 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3872 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3627 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3624 Pipotiazine DB01621
0.3556 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3545 Saccharin DB12418
0.3509 Zafirlukast DB00549
0.3509 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3500 VX-659 DB15177
0.3498 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3454 R-348 DB06321
0.3423 Sulfinpyrazone DB01138