iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 546

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
  • IUPAC name: 
    4-(4-benzhydrylpiperazin-1-yl)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C42H46N6O5S2/c1-45(2)25-24-35(31-54-37-16-10-5-11-17-37)43-39-23-22-38(30-40(39)48(50)51)55(52,53)44-42(49)34-18-20-36(21-19-34)46-26-28-47(29-27-46)41(32-12-6-3-7-13-32)33-14-8-4-9-15-33/h3-23,30,35,41,43H,24-29,31H2,1-2H3,(H,44,49)/t35-/m1/s1
  • InChiKey: 
    FPGDCWDRXKIVBK-PGUFJCEWSA-N

External links


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External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 1

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 778.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.03
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 1 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5529 Navitoclax DB12340
0.4706 Venetoclax DB11581
0.4424 Sulfabenzamide DB09355
0.4409 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4084 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4074 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4072 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4053 SC-74020 DB01630
0.3975 Zafirlukast DB00549
0.3895 Saccharin DB12418
0.3891 Bitopertin DB12426
0.3868 Amisulpride DB06288
0.3821 CNV-2197944 DB15229
0.3820 KD3010 DB05188
0.3810 Repinotan DB06506