iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 626

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C43H49ClN8O4S2/c1-49(2)22-18-34(29-57-36-9-4-3-5-10-36)47-40-17-16-37(26-42(40)52(53)54)58(55,56)48-43-39-21-25-51(28-41(39)45-30-46-43)35-19-23-50(24-20-35)27-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-17,26,30,34-35,47H,18-25,27-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
  • InChiKey: 
    DEMZCGDYHDAZDJ-UUWRZZSWSA-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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 840.30 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.00
TPSA 139.52
RB 15
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 1 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.4103 GDC-0349 DB13072
0.4103 Navitoclax DB12340
0.4034 Sulfaisodimidine DB13283
0.3872 Presatovir DB12165
0.3724 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
0.3696 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3684 Sparsentan DB12548
0.3661 Quinupristin DB01369
0.3656 Venetoclax DB11581
0.3643 PF-03814735 DB13059
0.3614 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3614 Tianeptine DB09289
0.3611 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3608 Tasosartan DB01349
0.3599 CH-5132799 DB13051