iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 143

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C46H47ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-56-20-22-57(23-21-56)37-14-16-41-43(28-37)51-32-52-45(41)54-65(60,61)39-15-17-42(44(29-39)64(58,59)46(48,49)50)53-36(18-19-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-17,28-29,32,36,53H,18-27,30-31H2,(H,51,52,54)/t36-/m1/s1
  • InChiKey: 
    JYASJBDXOVFRBN-PSXMRANNSA-N

External links


51354616
CHEMBL1689142
26393138

External search

Bibliography (1)

Publication Name
Jonathan Bayldon Baell, Guillaume Laurent Lessene, Brad Edmund Sleebs, Wayne J Fairbrother, John A Flygare, Michael F T Koehler, Genentech Inc, Inst Medical W & E Hall, Jonathan Bayldon Baell, Guillaume Laurent Lessene, Brad Edmund Sleebs, Wayne J Fairbrother, John A Flygare, Michael F T Koehler. . Arylsulfonamide compounds None. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 965.24 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.82
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
WO2008061208 4 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 7.80
Ta Structure Name Drugbank ID
0.5851 Navitoclax DB12340
0.4160 Ziresovir DB15145
0.4053 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4007 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
0.3887 Elobixibat DB12486
0.3798 ABT-639 DB15055
0.3797 Venetoclax DB11581
0.3780 Dubermatinib DB15187
0.3779 Anatibant DB05038
0.3734 Sulfametomidine DB13485
0.3688 TAK-901 DB12756
0.3686 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.3684 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide DB07670
0.3684 Omidenepag isopropyl DB15071
0.3671 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE DB07947