iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 729

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccccc1-c1ccc(Cl)cc1
  • IUPAC name: 
    4-[4-[[2-(4-chlorophenyl)phenyl]methylamino]piperidin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C43H47ClN6O5S2/c1-48(2)25-22-36(30-56-38-9-4-3-5-10-38)46-41-21-20-39(28-42(41)50(52)53)57(54,55)47-43(51)32-14-18-37(19-15-32)49-26-23-35(24-27-49)45-29-33-8-6-7-11-40(33)31-12-16-34(44)17-13-31/h3-21,28,35-36,45-46H,22-27,29-30H2,1-2H3,(H,47,51)/t36-/m1/s1
  • InChiKey: 
    YWIYSRYEKZHYEZ-PSXMRANNSA-N

External links


42601767

External search

Bibliography (1)

Publication Name
Haixiao Zhai, Xiong Cai, Curis, Inc.. . Bcl-2 inhibitors None. 8

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 826.27 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 7.44
TPSA 139.60
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 8 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