iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1628

Identifiers

  • Canonical SMILES: 
    Cc1noc(C)c1-c1ccc(C)c(c1)S(=O)(=O)NCCCO
  • IUPAC name: 
    S-[5-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-hydroxypropane-1-sulfonamido
  • InChi: 
    InChI=1S/C15H20N2O4S/c1-10-5-6-13(15-11(2)17-21-12(15)3)9-14(10)22(19,20)16-7-4-8-18/h5-6,9,16,18H,4,7-8H2,1-3H3
  • InChiKey: 
    CSJAANWZLHJVMP-UHFFFAOYSA-N

External links


56950424
CHEMBL2181741

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. 19a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 324.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 1.03
TPSA 92.43
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 19a BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 19a BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 19a BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.20
22136469 19a BRD2
P25440
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 19a BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.40
22136469 19a BRD4
O60885
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.7361 Parecoxib DB08439
0.6331 Valdecoxib DB00580
0.4277 Sulfisoxazole DB00263
0.4197 Acetyl sulfisoxazole DB14033
0.4129 Glisoxepide DB01289
0.3867 N-(biphenyl-4-ylsulfonyl)-D-leucine DB07446
0.3851 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID DB08640
0.3837 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3819 Probenecid DB01032
0.3742 Sulfamethoxazole DB01015
0.3710 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3677 (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid DB06951
0.3674 Alobresib DB14970
0.3668 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3613 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862