iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1626

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NCCCc1ccccc1
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(3-phenylpropyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C21H24N2O3S/c1-15-11-12-19(21-16(2)23-26-17(21)3)14-20(15)27(24,25)22-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,22H,7,10,13H2,1-3H3
  • InChiKey: 
    DRGJJHYJRRBMNA-UHFFFAOYSA-N

External links


53054274
CHEMBL2181739

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. 17a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.50 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 384.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.12
TPSA 72.20
RB 6
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 17a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 17a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 17a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.50
22136469 17a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 17a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
22136469 17a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.7020 Parecoxib DB08439
0.6027 Valdecoxib DB00580
0.4406 Glisoxepide DB01289
0.4244 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.4104 Sulfisoxazole DB00263
0.4050 Acetyl sulfisoxazole DB14033
0.3961 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE DB07522
0.3871 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3743 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3724 [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine DB04172
0.3719 Isoxaflutole DB12938
0.3690 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide DB08305
0.3687 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798
0.3682 Alobresib DB14970
0.3682 (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide DB04244