iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 477

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1nnc2CCCN(CCn12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H52ClF3N8O4S3/c1-53(2)24-20-35(31-61-37-10-4-3-5-11-37)49-40-19-18-38(29-41(40)62(57,58)44(46,47)48)63(59,60)52-43-51-50-42-13-8-23-55(27-28-56(42)43)36-21-25-54(26-22-36)30-33-9-6-7-12-39(33)32-14-16-34(45)17-15-32/h3-7,9-12,14-19,29,35-36,49H,8,13,20-28,30-31H2,1-2H3,(H,51,52)/t35-/m1/s1
  • InChiKey: 
    AUTRVIRCWHUZPC-PGUFJCEWSA-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. 93

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 944.29 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.13
TPSA 132.77
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
WO2011029842 93 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.4857 Navitoclax DB12340
0.3587 Lenacapavir DB15673
0.3489 Anatibant DB05038
0.3460 Presatovir DB12165
0.3445 CE-326597 DB12694
0.3425 Elobixibat DB12486
0.3400 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
0.3377 GSK-1292263 DB12627
0.3342 Birabresib DB15189
0.3333 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3333 Etoperidone DB09194
0.3333 Pipotiazine DB01621
0.3324 Venetoclax DB11581
0.3309 ASP-3026 DB12729
0.3309 Lorpiprazole DB09195