iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 305

Identifiers

  • Canonical SMILES: 
    C[C@H](N1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1cc(F)ccc1-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C47H52ClF4N7O5S3/c1-32(42-27-35(49)11-13-40(42)33-7-9-34(48)10-8-33)58-20-16-37(17-21-58)59-22-18-41-44(29-59)53-31-54-46(41)56-67(62,63)39-12-14-43(45(28-39)66(60,61)47(50,51)52)55-36(15-19-57-23-25-64-26-24-57)30-65-38-5-3-2-4-6-38/h2-14,27-28,31-32,36-37,55H,15-26,29-30H2,1H3,(H,53,54,56)/t32-,36+/m0/s1
  • InChiKey: 
    QFFLMZYKGGAUPT-LBHUVFDKSA-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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.08 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1001.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.99
TPSA 137.07
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 31 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.08
Ta Structure Name Drugbank ID
0.5217 Navitoclax DB12340
0.4078 GDC-0349 DB13072
0.3897 Quinupristin DB01369
0.3811 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
0.3671 PF-232798 DB14813
0.3652 Lenacapavir DB15673
0.3646 Sparsentan DB12548
0.3626 Presatovir DB12165
0.3616 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3585 Sulfaisodimidine DB13283
0.3574 Omidenepag isopropyl DB15071
0.3571 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3568 Bleomycin DB00290
0.3560 CH-5132799 DB13051
0.3549 Henatinib DB13019