iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 769

Identifiers

  • Canonical SMILES: 
    F[C@H]1CN(Cc2ccccc2-c2ccc(Cl)cc2)CC[C@@H]1N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C46H50ClF4N7O5S3/c47-34-12-10-32(11-13-34)38-9-5-4-6-33(38)27-57-20-18-43(40(48)28-57)58-21-17-39-42(29-58)52-31-53-45(39)55-66(61,62)37-14-15-41(44(26-37)65(59,60)46(49,50)51)54-35(16-19-56-22-24-63-25-23-56)30-64-36-7-2-1-3-8-36/h1-15,26,31,35,40,43,54H,16-25,27-30H2,(H,52,53,55)/t35-,40+,43+/m1/s1
  • InChiKey: 
    UKQHIIBGRGLONR-PGSJWCLOSA-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. 65

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 987.27 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.74
TPSA 137.07
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 65 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.74
Ta Structure Name Drugbank ID
0.5156 Navitoclax DB12340
0.4191 GDC-0349 DB13072
0.3833 Quinupristin DB01369
0.3738 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
0.3679 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3654 Sulfaisodimidine DB13283
0.3639 Presatovir DB12165
0.3631 Omidenepag isopropyl DB15071
0.3608 Bleomycin DB00290
0.3583 Sparsentan DB12548
0.3574 CH-5132799 DB13051
0.3531 Elobixibat DB12486
0.3522 Rivipansel DB12778
0.3484 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3477 Gemigliptin DB12412