iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1577

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1cccnc1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-(pyridin-3-ylmethylidene)piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C36H40N6O5S2/c1-40(2)20-18-30(26-48-32-8-4-3-5-9-32)38-34-15-14-33(24-35(34)42(44)45)49(46,47)39-36(43)29-10-12-31(13-11-29)41-21-16-27(17-22-41)23-28-7-6-19-37-25-28/h3-15,19,23-25,30,38H,16-18,20-22,26H2,1-2H3,(H,39,43)/t30-/m1/s1
  • InChiKey: 
    YWPKBEPJHDRETK-SSEXGKCCSA-N

External links


16109081
CHEMBL374941
17266496

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. 10j

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 700.25 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 4.73
TPSA 140.46
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 10j BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.17
17256834 10j B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.89
Ta Structure Name Drugbank ID
0.5275 Navitoclax DB12340
0.4817 Venetoclax DB11581
0.3977 Zafirlukast DB00549
0.3957 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3925 Sulfabenzamide DB09355
0.3912 VX-659 DB15177
0.3865 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3810 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3796 WAY-151693 DB02071
0.3750 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE DB07216
0.3735 Bitopertin DB12426
0.3722 Elismetrep DB15287
0.3682 CGS-27023 DB07556
0.3682 Pipotiazine DB01621
0.3655 4SC-202 DB13101