iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 56

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)NC(=O)c1ccccc1Br
  • IUPAC name: 
    2-bromo-N-[1-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]benzamide
  • InChi: 
    InChI=1S/C37H41BrN6O6S2/c1-42(2)21-18-28(25-51-30-8-4-3-5-9-30)39-34-17-16-31(24-35(34)44(47)48)52(49,50)41-36(45)26-12-14-29(15-13-26)43-22-19-27(20-23-43)40-37(46)32-10-6-7-11-33(32)38/h3-17,24,27-28,39H,18-23,25H2,1-2H3,(H,40,46)(H,41,45)/t28-/m1/s1
  • InChiKey: 
    TYBKQXUYNXHALH-MUUNZHRXSA-N

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Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 808.17 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 5.21
TPSA 156.67
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009036035 3 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5076 Navitoclax DB12340
0.4377 Venetoclax DB11581
0.4371 Sulfabenzamide DB09355
0.4263 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4180 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4065 Nelfinavir DB00220
0.4019 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3978 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB03950
0.3978 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB02479
0.3973 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3960 Pipotiazine DB01621
0.3956 Repinotan DB06506
0.3908 Anatibant DB05038
0.3899 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.3884 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid DB07429