iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 761

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)N(C)Cc1ccccc1
  • IUPAC name: 
    4-[4-[benzyl(methyl)amino]piperidin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C38H46N6O5S2/c1-41(2)23-20-31(28-50-34-12-8-5-9-13-34)39-36-19-18-35(26-37(36)44(46)47)51(48,49)40-38(45)30-14-16-33(17-15-30)43-24-21-32(22-25-43)42(3)27-29-10-6-4-7-11-29/h4-19,26,31-32,39H,20-25,27-28H2,1-3H3,(H,40,45)/t31-/m1/s1
  • InChiKey: 
    ZLWZKTPMZXZMEK-WJOKGBTCSA-N

External links


42601680

External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 5

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 730.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.05
TPSA 130.81
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009036035 5 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5236 Navitoclax DB12340
0.4680 Sulfabenzamide DB09355
0.4495 Venetoclax DB11581
0.4438 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4365 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4188 Pipotiazine DB01621
0.4112 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4110 Saccharin DB12418
0.4100 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4078 Nelfinavir DB00220
0.4027 Repinotan DB06506
0.3991 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3988 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB03950
0.3988 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide DB02479
0.3916 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476