iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1428

Identifiers

  • Canonical SMILES: 
    COc1ccccc1C=C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methoxyphenyl)methylidene]piperidin-1-yl]benzamide
  • InChi: 
    InChI=1S/C38H43N5O6S2/c1-41(2)22-21-31(27-50-33-10-5-4-6-11-33)39-35-18-17-34(26-36(35)43(45)46)51(47,48)40-38(44)29-13-15-32(16-14-29)42-23-19-28(20-24-42)25-30-9-7-8-12-37(30)49-3/h4-18,25-26,31,39H,19-24,27H2,1-3H3,(H,40,44)/t31-/m1/s1
  • InChiKey: 
    CIJSMGMCSXMSIU-WJOKGBTCSA-N

External links


16109079
CHEMBL376659
17266494

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. 10g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 729.27 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.79
TPSA 136.80
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 10g BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.70
17256834 10g B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.22
Ta Structure Name Drugbank ID
0.5444 Navitoclax DB12340
0.5119 Venetoclax DB11581
0.4086 Zafirlukast DB00549
0.3938 Amisulpride DB06288
0.3925 Sulfabenzamide DB09355
0.3878 Repinotan DB06506
0.3876 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3865 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3826 Glyburide DB01016
0.3790 Sultopride DB13273
0.3735 Bitopertin DB12426
0.3726 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE DB08213
0.3725 VX-659 DB15177
0.3725 R-348 DB06321
0.3704 Sulpiride DB00391