iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 849

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1ccccc1)C(=O)c1ccccc1
  • IUPAC name: 
    4-[4-[benzoyl(benzyl)amino]piperidin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C44H48N6O6S2/c1-47(2)27-24-36(32-57-39-16-10-5-11-17-39)45-41-23-22-40(30-42(41)50(53)54)58(55,56)46-43(51)34-18-20-37(21-19-34)48-28-25-38(26-29-48)49(31-33-12-6-3-7-13-33)44(52)35-14-8-4-9-15-35/h3-23,30,36,38,45H,24-29,31-32H2,1-2H3,(H,46,51)/t36-/m1/s1
  • InChiKey: 
    RNYUNUOURBEZGA-PSXMRANNSA-N

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Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 4

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 820.31 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.39
TPSA 147.88
RB 16
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 4 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5175 Navitoclax DB12340
0.4591 Sulfabenzamide DB09355
0.4450 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4448 Venetoclax DB11581
0.4365 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4223 Nelfinavir DB00220
0.4179 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4162 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB03950
0.4162 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB02479
0.4124 Pipotiazine DB01621
0.4120 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4099 Repinotan DB06506
0.4036 Saccharin DB12418
0.3981 Amisulpride DB06288
0.3977 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide DB03031