iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 118

Identifiers

  • Canonical SMILES: 
    CC1(C)CCC(=C(CN2CCN(CC2)c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(c4)S(=O)(=O)C(F)(F)F)ncnc3c2)C1)c1ccc(Cl)cc1
  • IUPAC name: 
    N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C48H55ClF3N7O5S3/c1-47(2)18-16-41(34-8-10-36(49)11-9-34)35(30-47)31-58-20-22-59(23-21-58)38-12-14-42-44(28-38)53-33-54-46(42)56-67(62,63)40-13-15-43(45(29-40)66(60,61)48(50,51)52)55-37(17-19-57-24-26-64-27-25-57)32-65-39-6-4-3-5-7-39/h3-15,28-29,33,37,55H,16-27,30-32H2,1-2H3,(H,53,54,56)/t37-/m1/s1
  • InChiKey: 
    TVDUKEWRDIIDNF-DIPNUNPCSA-N

External links


51355193
CHEMBL1689146
26392141

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 997.31 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 8.38
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 8 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 7.54
Ta Structure Name Drugbank ID
0.7658 Navitoclax DB12340
0.5000 Venetoclax DB11581
0.3723 Elobixibat DB12486
0.3642 Relcovaptan DB13929
0.3633 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
0.3626 Ergotamine DB00696
0.3586 Presatovir DB12165
0.3584 Quinupristin DB01369
0.3571 Ziresovir DB15145
0.3571 Diltiazem DB00343
0.3566 Cyclothiazide DB00606
0.3553 AV-412 DB06021
0.3537 SC-74020 DB01630
0.3529 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3504 Bromocriptine DB01200