iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1645

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1cccc(c1)S(=O)(=O)NC1CCCC1
  • IUPAC name: 
    N-cyclopentyl-3-(dimethyl-1,2-oxazol-4-yl)benzenesulfonamide
  • InChi: 
    InChI=1S/C16H20N2O3S/c1-11-16(12(2)21-17-11)13-6-5-9-15(10-13)22(19,20)18-14-7-3-4-8-14/h5-6,9-10,14,18H,3-4,7-8H2,1-2H3
  • InChiKey: 
    DRZNAVWHBKVASJ-UHFFFAOYSA-N

External links


71291020
P9M

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 320.12 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 2.50
TPSA 72.20
RB 3
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 32 BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 32 BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.90
22136469 32 BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.60
22136469 32 BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 32 BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.80
22136469 32 BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.7447 Parecoxib DB08439
0.6518 Valdecoxib DB00580
0.4433 Glisoxepide DB01289
0.4383 Sulfisoxazole DB00263
0.4266 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.4210 Acetyl sulfisoxazole DB14033
0.3958 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID DB08640
0.3929 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE DB07290
0.3902 N-Butyl-Benzenesulfonamide DB02055
0.3878 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE DB07522
0.3846 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3836 Sulfamethoxazole DB01015
0.3826 N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide DB08603
0.3791 Tosyl-D-Proline DB02752
0.3765 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE DB07273