iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 570

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)NC(=O)c1ccccc1-c1ccc(Cl)cc1
  • IUPAC name: 
    2-(4-chlorophenyl)-N-[1-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]benzamide
  • InChi: 
    InChI=1S/C43H45ClN6O6S2/c1-48(2)25-22-34(29-57-36-8-4-3-5-9-36)45-40-21-20-37(28-41(40)50(53)54)58(55,56)47-42(51)31-14-18-35(19-15-31)49-26-23-33(24-27-49)46-43(52)39-11-7-6-10-38(39)30-12-16-32(44)17-13-30/h3-21,28,33-34,45H,22-27,29H2,1-2H3,(H,46,52)(H,47,51)/t34-/m1/s1
  • InChiKey: 
    MDBZEHHWABLHNZ-UUWRZZSWSA-N

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External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 10

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 840.25 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 6.69
TPSA 156.67
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 10 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5353 Navitoclax DB12340
0.4636 Venetoclax DB11581
0.4107 Nelfinavir DB00220
0.4098 Clorexolone DB13617
0.4089 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4054 Quinethazone DB01325
0.4052 TAK-901 DB12756
0.4011 Sulfabenzamide DB09355
0.3957 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3948 Anatibant DB05038
0.3942 Repinotan DB06506
0.3937 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3879 ABT-639 DB15055
0.3872 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3857 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836