iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 601

Identifiers

  • Canonical SMILES:
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)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-nitrobenzenesulfonamide
  • InChi:
    InChI=1S/C45H53ClN8O4S2/c1-45(2)20-18-39(32-10-12-34(46)13-11-32)33(28-45)29-52-22-24-53(25-23-52)36-14-16-40-42(26-36)47-31-48-44(40)50-60(57,58)38-15-17-41(43(27-38)54(55)56)49-35(19-21-51(3)4)30-59-37-8-6-5-7-9-37/h5-17,26-27,31,35,49H,18-25,28-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
  • InChiKey:
    JSFKNCWQOKKNFV-PGUFJCEWSA-N

External links


51354902

CHEMBL1689143

26391781

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. 5

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 868.33 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 8.10
TPSA 139.52
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 5 B2CL1
Q07817

Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.5923 Navitoclax DB12340
0.5577 Venetoclax DB11581
0.3873 AV-412 DB06021
0.3760 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3716 Relcovaptan DB13929
0.3705 Ziresovir DB15145
0.3682 Sulfacytine DB01298
0.3658 Presatovir DB12165
0.3607 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3600 BMS-955176 DB15193
0.3577 Cenisertib DB06347
0.3559 Tianeptine DB09289
0.3556 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.3523 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE DB07787
0.3512 Sulfaisodimidine DB13283