iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1038

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccc(F)cc1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C37H40FN5O5S2/c1-41(2)21-20-31(26-49-33-6-4-3-5-7-33)39-35-17-16-34(25-36(35)43(45)46)50(47,48)40-37(44)29-10-14-32(15-11-29)42-22-18-28(19-23-42)24-27-8-12-30(38)13-9-27/h3-17,24-25,31,39H,18-23,26H2,1-2H3,(H,40,44)/t31-/m1/s1
  • InChiKey: 
    XRDADZJPQLAHCT-WJOKGBTCSA-N

External links


16109076
CHEMBL385101
17266491

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. 10a

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 717.25 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.09
TPSA 127.57
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 10a BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.47
17256834 10a B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5551 Navitoclax DB12340
0.4698 Venetoclax DB11581
0.4101 Sulfabenzamide DB09355
0.4030 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3950 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3698 Danirixin DB11922
0.3692 Pipotiazine DB01621
0.3654 Setrobuvir DB12051
0.3622 Saccharin DB12418
0.3617 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3574 Avagacestat DB11893
0.3563 Zafirlukast DB00549
0.3547 VX-659 DB15177
0.3534 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3532 ABT-639 DB15055