iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 971

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C47H53ClF3N7O4S3/c48-36-15-13-34(14-16-36)41-12-6-5-9-35(41)30-57-26-20-38(21-27-57)58-28-22-42-44(31-58)52-33-53-46(42)55-65(61,62)40-17-18-43(45(29-40)64(59,60)47(49,50)51)54-37(19-25-56-23-7-2-8-24-56)32-63-39-10-3-1-4-11-39/h1,3-6,9-18,29,33,37-38,54H,2,7-8,19-28,30-32H2,(H,52,53,55)/t37-/m1/s1
  • InChiKey: 
    RXCPKXVXRYYFSG-DIPNUNPCSA-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. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 967.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.57
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 30 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.89
Ta Structure Name Drugbank ID
0.4936 Navitoclax DB12340
0.3942 Sulfaisodimidine DB13283
0.3937 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
0.3932 GDC-0349 DB13072
0.3732 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3724 Presatovir DB12165
0.3599 Quinupristin DB01369
0.3566 Sulfametomidine DB13485
0.3545 Sparsentan DB12548
0.3525 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3523 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3495 Tianeptine DB09289
0.3488 TAK-901 DB12756
0.3460 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine DB08099
0.3434 BMS-919373 DB15047