iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1054

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1-c1ccccc1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C43H45N5O5S2/c1-46(2)26-25-36(31-54-38-14-7-4-8-15-38)44-41-22-21-39(30-42(41)48(50)51)55(52,53)45-43(49)34-17-19-37(20-18-34)47-27-23-32(24-28-47)29-35-13-9-10-16-40(35)33-11-5-3-6-12-33/h3-22,29-30,36,44H,23-28,31H2,1-2H3,(H,45,49)/t36-/m1/s1
  • InChiKey: 
    KSGOSYWODFBAFN-PSXMRANNSA-N

External links


16109153
CHEMBL221805
17266566

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. 10k

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 775.29 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.60
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 10k BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 10k B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5485 Navitoclax DB12340
0.4751 Venetoclax DB11581
0.4049 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3967 Sulfabenzamide DB09355
0.3835 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3653 Pipotiazine DB01621
0.3579 Saccharin DB12418
0.3534 Zafirlukast DB00549
0.3527 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3525 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3522 VX-659 DB15177
0.3520 Repinotan DB06506
0.3514 Sulfinpyrazone DB01138
0.3460 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3413 SC-74020 DB01630