iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 563

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1c(F)cc(cc1F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C43H48ClF2N7O2S2/c1-51(2)20-16-33(28-56-35-9-4-3-5-10-35)49-42-39(45)24-36(25-40(42)46)57(54,55)50-43-38-19-23-53(27-41(38)47-29-48-43)34-17-21-52(22-18-34)26-31-8-6-7-11-37(31)30-12-14-32(44)15-13-30/h3-15,24-25,29,33-34,49H,16-23,26-28H2,1-2H3,(H,47,48,50)/t33-/m1/s1
  • InChiKey: 
    WQHAHUHLZMEJLU-MGBGTMOVSA-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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 831.30 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.69
TPSA 93.70
RB 14
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 12 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.51
Ta Structure Name Drugbank ID
0.4340 Navitoclax DB12340
0.4120 GDC-0349 DB13072
0.4113 Sulfaisodimidine DB13283
0.3819 PF-232798 DB14813
0.3796 Presatovir DB12165
0.3772 Sparsentan DB12548
0.3768 Tianeptine DB09289
0.3732 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
0.3714 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3708 Quinupristin DB01369
0.3704 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3697 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3670 ABT-639 DB15055
0.3666 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3655 Lenacapavir DB15673