iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1300

Identifiers

  • Canonical SMILES: 
    COC1(Cc2ccccc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O
  • IUPAC name: 
    4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C38H45N5O6S2/c1-41(2)23-20-31(28-50-33-12-8-5-9-13-33)39-35-19-18-34(26-36(35)43(45)46)51(47,48)40-37(44)30-14-16-32(17-15-30)42-24-21-38(49-3,22-25-42)27-29-10-6-4-7-11-29/h4-19,26,31,39H,20-25,27-28H2,1-3H3,(H,40,44)/t31-/m1/s1
  • InChiKey: 
    XMUXSYFVLMWJFR-WJOKGBTCSA-N

External links


16109064
CHEMBL373712
17266479

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. 8e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 731.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.46
TPSA 136.80
RB 15
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 8e BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.09
17256834 8e B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.74
Ta Structure Name Drugbank ID
0.5441 Navitoclax DB12340
0.4757 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4694 Venetoclax DB11581
0.4404 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4298 Repinotan DB06506
0.4244 Sulfabenzamide DB09355
0.4138 Pipotiazine DB01621
0.4052 SC-74020 DB01630
0.4010 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3976 Zafirlukast DB00549
0.3947 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3884 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE DB08213
0.3860 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3799 Amprenavir DB00701
0.3768 Inhibitor Idd 384 DB01689