iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 107

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C38H40F3N5O5S2/c1-44(2)21-20-31(26-52-33-6-4-3-5-7-33)42-35-17-16-34(25-36(35)46(48)49)53(50,51)43-37(47)29-10-14-32(15-11-29)45-22-18-28(19-23-45)24-27-8-12-30(13-9-27)38(39,40)41/h3-17,24-25,31,42H,18-23,26H2,1-2H3,(H,43,47)/t31-/m1/s1
  • InChiKey: 
    FIFOMEJSIJQOII-WJOKGBTCSA-N

External links


16109151
CHEMBL222069
17266564

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. 10f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 767.24 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.83
TPSA 127.57
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 10f BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.03
17256834 10f B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.85
Ta Structure Name Drugbank ID
0.5472 Navitoclax DB12340
0.4781 Venetoclax DB11581
0.4078 Sulfabenzamide DB09355
0.3941 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3930 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3767 VX-659 DB15177
0.3738 Pipotiazine DB01621
0.3602 Saccharin DB12418
0.3602 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3602 Zafirlukast DB00549
0.3569 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3542 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3506 Avagacestat DB11893
0.3496 R-348 DB06321
0.3496 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124