iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1155

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2c(F)cccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C47H57ClFN7O4S3/c1-47(2,3)62(57,58)45-28-38(18-19-43(45)52-35(20-24-54(4)5)31-61-37-10-7-6-8-11-37)63(59,60)53-46-40-23-27-56(30-44(40)50-32-51-46)36-21-25-55(26-22-36)29-41-39(12-9-13-42(41)49)33-14-16-34(48)17-15-33/h6-19,28,32,35-36,52H,20-27,29-31H2,1-5H3,(H,50,51,53)/t35-/m1/s1
  • InChiKey: 
    GWIBQGRPRSORRM-PGUFJCEWSA-N

External links


168317810

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 933.33 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.05
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 21 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.52
Ta Structure Name Drugbank ID
0.4675 Navitoclax DB12340
0.3920 GDC-0349 DB13072
0.3878 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
0.3815 Sulfaisodimidine DB13283
0.3775 Sparsentan DB12548
0.3677 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3676 Presatovir DB12165
0.3639 PF-232798 DB14813
0.3612 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3600 Lenacapavir DB15673
0.3555 Quinupristin DB01369
0.3532 TAK-901 DB12756
0.3492 Nelivaptan DB12643
0.3492 Tianeptine DB09289
0.3490 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666