iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1633

Identifiers

  • Canonical SMILES: 
    CCN(C1CCCC1)S(=O)(=O)c1cc(ccc1OC)-c1c(C)noc1C
  • IUPAC name: 
    N-cyclopentyl-5-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-2-methoxybenzenesulfonamide
  • InChi: 
    InChI=1S/C19H26N2O4S/c1-5-21(16-8-6-7-9-16)26(22,23)18-12-15(10-11-17(18)24-4)19-13(2)20-25-14(19)3/h10-12,16H,5-9H2,1-4H3
  • InChiKey: 
    HONVADOKRZTBCS-UHFFFAOYSA-N

External links


56950561
CHEMBL2181704

External search

Bibliography (1)

Publication Name
Bamborough P, Diallo H, Goodacre JD, Gordon L, Lewis A, Seal JT, Wilson DM, Woodrow MD, Chung CW. . Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. Journal of medicinal chemistry. 24b

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 378.16 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.92
TPSA 72.64
RB 5
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 6 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 24b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.10
22136469 24b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.20
22136469 24b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.90
22136469 24b BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 24b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.20
22136469 24b BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.80
Ta Structure Name Drugbank ID
0.6386 Parecoxib DB08439
0.5466 Valdecoxib DB00580
0.4366 Glisoxepide DB01289
0.4208 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.4069 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3897 Acetyl sulfisoxazole DB14033
0.3777 Sulfisoxazole DB00263
0.3772 SB-269970 DB13988
0.3756 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 DB03768
0.3736 N-[Tosyl-D-Prolinyl]Amino-Ethanethiol DB03818
0.3716 (1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid DB07713
0.3716 (1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid DB07772
0.3710 Repinotan DB06506
0.3708 Gliclazide DB01120
0.3693 AUY922 DB11881