iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 999

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1cccc(Cl)c1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H48Cl2F3N7O4S3/c1-54(2)20-16-34(28-61-36-8-5-7-33(46)24-36)52-40-15-14-37(25-42(40)62(57,58)44(47,48)49)63(59,60)53-43-39-19-23-56(27-41(39)50-29-51-43)35-17-21-55(22-18-35)26-31-6-3-4-9-38(31)30-10-12-32(45)13-11-30/h3-15,24-25,29,34-35,52H,16-23,26-28H2,1-2H3,(H,50,51,53)/t34-/m1/s1
  • InChiKey: 
    TXCIYDFKXAEUNM-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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 961.23 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.30
TPSA 127.84
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 26 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.32
Ta Structure Name Drugbank ID
0.4873 Navitoclax DB12340
0.3931 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
0.3880 GDC-0349 DB13072
0.3878 Sulfaisodimidine DB13283
0.3761 Presatovir DB12165
0.3681 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3596 Quinupristin DB01369
0.3569 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3540 Tianeptine DB09289
0.3512 Sulfametomidine DB13485
0.3504 Sparsentan DB12548
0.3474 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3459 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3446 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3439 TAK-901 DB12756