iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 460

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1Cl
  • IUPAC name: 
    4-[4-[(2-chlorophenyl)methylidene]piperidin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C37H40ClN5O5S2/c1-41(2)21-20-30(26-49-32-9-4-3-5-10-32)39-35-17-16-33(25-36(35)43(45)46)50(47,48)40-37(44)28-12-14-31(15-13-28)42-22-18-27(19-23-42)24-29-8-6-7-11-34(29)38/h3-17,24-25,30,39H,18-23,26H2,1-2H3,(H,40,44)/t30-/m1/s1
  • InChiKey: 
    SXJFWYOKAIEGEZ-SSEXGKCCSA-N

External links


16109077
CHEMBL374303
17266492

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. 10c

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 733.22 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.56
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 10c BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.15
17256834 10c B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5725 Navitoclax DB12340
0.5000 Venetoclax DB11581
0.4033 Sulfabenzamide DB09355
0.3902 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3892 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3744 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.3708 Danirixin DB11922
0.3693 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate DB08494
0.3656 Cyclothiazide DB00606
0.3649 Mebutizide DB13430
0.3641 Pipotiazine DB01621
0.3609 Epitizide DB13989
0.3609 Glyburide DB01016
0.3592 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3586 Avagacestat DB11893