iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1075

Identifiers

  • Canonical SMILES: 
    Clc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc2c(NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(c3)N(=O)=O)ncnc2c1
  • 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-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/m1/s1
  • InChiKey: 
    CCTYKFPBYGLUJL-PSXMRANNSA-N

External links


51354614
CHEMBL1689140
26393047

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 878.28 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 7.44
TPSA 148.75
RB 15
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 3 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 7.47
Ta Structure Name Drugbank ID
0.4716 Navitoclax DB12340
0.4387 Ziresovir DB15145
0.4255 Venetoclax DB11581
0.3904 ABT-639 DB15055
0.3893 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3866 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.3854 Pilaralisib DB11772
0.3839 Sulfaisodimidine DB13283
0.3839 Sulfacytine DB01298
0.3824 (6R)-Folinic acid DB03256
0.3824 Levoleucovorin DB11596
0.3824 Leucovorin DB00650
0.3813 Triglu-5-formyl-tetrahydrofolate DB02067
0.3796 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3790 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583