iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 409

Identifiers

  • Canonical SMILES: 
    CC(=O)N(CCSc1ccccc1)c1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2cc(F)ccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C45H50ClFN6O5S3/c1-31(54)53(24-25-59-37-8-6-5-7-9-37)42-17-15-38(27-43(42)60(55,56)45(2,3)4)61(57,58)50-44-40-20-23-52(29-41(40)48-30-49-44)36-18-21-51(22-19-36)28-33-26-35(47)14-16-39(33)32-10-12-34(46)13-11-32/h5-17,26-27,30,36H,18-25,28-29H2,1-4H3,(H,48,49,50)
  • InChiKey: 
    XDAARKOCPDBNPB-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 15

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 904.27 g/mol
HBA 11
HBD 1
HBA + HBD 12
AlogP 5.71
TPSA 132.88
RB 13
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
WO2011029842 15 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.4303 Navitoclax DB12340
0.4136 GDC-0349 DB13072
0.4097 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.4000 Sparsentan DB12548
0.3895 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3893 PF-232798 DB14813
0.3846 Sulfaisodimidine DB13283
0.3780 Presatovir DB12165
0.3750 TAK-901 DB12756
0.3729 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3708 Lenacapavir DB15673
0.3705 ABT-639 DB15055
0.3648 PF-5190457 DB14870
0.3627 Talotrexin DB06178
0.3615 Quinupristin DB01369