iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1469

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-c1ccc(Cl)cc1
  • IUPAC name: 
    4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C44H49ClN6O5S2/c1-48(2)26-23-36(31-57-39-10-5-4-6-11-39)46-42-22-21-40(29-43(42)51(53)54)58(55,56)47-44(52)33-15-19-38(20-16-33)50-27-24-37(25-28-50)49(3)30-34-9-7-8-12-41(34)32-13-17-35(45)18-14-32/h4-22,29,36-37,46H,23-28,30-31H2,1-3H3,(H,47,52)/t36-/m1/s1
  • InChiKey: 
    UDJXGLNJAAKABM-PSXMRANNSA-N

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External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 9

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 840.29 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.74
TPSA 130.81
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 9 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5475 Navitoclax DB12340
0.4730 Venetoclax DB11581
0.4148 Sulfabenzamide DB09355
0.4070 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4037 Quinethazone DB01325
0.4000 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3990 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3964 Nelfinavir DB00220
0.3942 Avagacestat DB11893
0.3941 Clorexolone DB13617
0.3924 Repinotan DB06506
0.3917 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3913 TAK-901 DB12756
0.3902 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.3881 Anatibant DB05038