iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 964

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C)CC1
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C37H44N6O5S2/c1-28-9-7-8-10-30(28)26-41-21-23-42(24-22-41)32-15-13-29(14-16-32)37(44)39-50(47,48)34-17-18-35(36(25-34)43(45)46)38-31(19-20-40(2)3)27-49-33-11-5-4-6-12-33/h4-18,25,31,38H,19-24,26-27H2,1-3H3,(H,39,44)/t31-/m1/s1
  • InChiKey: 
    SMQYDTWNUNHOFH-WJOKGBTCSA-N

External links


16109090
CHEMBL387142
17266504

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. 23b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 716.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.75
TPSA 130.81
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 23b BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.35
17256834 23b B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.52
Ta Structure Name Drugbank ID
0.5394 Navitoclax DB12340
0.4634 Venetoclax DB11581
0.4562 Sulfabenzamide DB09355
0.4294 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4270 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4118 CNV-2197944 DB15229
0.4101 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4012 Saccharin DB12418
0.4000 Nelfinavir DB00220
0.3956 SC-74020 DB01630
0.3905 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.3894 Amisulpride DB06288
0.3886 Thioproperazine DB01622
0.3883 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3816 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124