iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 660

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C46H53ClF3N7O4S3/c1-45(2)20-18-39(32-10-12-34(47)13-11-32)33(28-45)29-56-22-24-57(25-23-56)36-14-16-40-42(26-36)51-31-52-44(40)54-64(60,61)38-15-17-41(43(27-38)63(58,59)46(48,49)50)53-35(19-21-55(3)4)30-62-37-8-6-5-7-9-37/h5-17,26-27,31,35,53H,18-25,28-30H2,1-4H3,(H,51,52,54)/t35-/m1/s1
  • InChiKey: 
    GFIQKTNEPGLOBO-PGUFJCEWSA-N

External links


51354904
CHEMBL1689145
26393378

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 955.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.39
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
WO2008061208 6 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.7212 Navitoclax DB12340
0.4954 Venetoclax DB11581
0.3737 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
0.3723 Cyclothiazide DB00606
0.3652 AV-412 DB06021
0.3634 Presatovir DB12165
0.3610 Relcovaptan DB13929
0.3579 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3569 BMS-955176 DB15193
0.3521 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3520 Elobixibat DB12486
0.3484 Ziresovir DB15145
0.3483 Rufloxacin DB13772
0.3438 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3438 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323