iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 662

Identifiers

  • Canonical SMILES: 
    CC1(C)CCC(=C(CN2CCN(CC2)c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(c4)N(=O)=O)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-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C47H55ClN8O5S2/c1-47(2)18-16-41(34-8-10-36(48)11-9-34)35(30-47)31-54-20-22-55(23-21-54)38-12-14-42-44(28-38)49-33-50-46(42)52-63(59,60)40-13-15-43(45(29-40)56(57)58)51-37(17-19-53-24-26-61-27-25-53)32-62-39-6-4-3-5-7-39/h3-15,28-29,33,37,51H,16-27,30-32H2,1-2H3,(H,49,50,52)/t37-/m1/s1
  • InChiKey: 
    ARWJIYMQTWOIHU-DIPNUNPCSA-N

External links


51354903
CHEMBL1689144
26393163

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 910.34 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 8.00
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 7 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 7.52
Ta Structure Name Drugbank ID
0.6342 Navitoclax DB12340
0.5611 Venetoclax DB11581
0.3848 Ergotamine DB00696
0.3790 Ziresovir DB15145
0.3763 AV-412 DB06021
0.3746 Relcovaptan DB13929
0.3712 Bromocriptine DB01200
0.3647 Quinupristin DB01369
0.3610 Presatovir DB12165
0.3599 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3593 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3564 SC-74020 DB01630
0.3546 Fedratinib DB12500
0.3540 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.3540 AMG-510 DB15569