iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1643

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1S(=O)(=O)N[C@@H]1CCCNC1)-c1c(C)noc1C
  • IUPAC name: 
    5-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-N-[(3R)-piperidin-3-yl]benzenesulfonamide
  • InChi: 
    InChI=1S/C17H23N3O4S/c1-11-17(12(2)24-19-11)13-6-7-15(23-3)16(9-13)25(21,22)20-14-5-4-8-18-10-14/h6-7,9,14,18,20H,4-5,8,10H2,1-3H3/t14-/m1/s1
  • InChiKey: 
    UPPXBXOYPZLBFZ-CQSZACIVSA-N

External links


168317805

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. 30b

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
4 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 365.14 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 0.72
TPSA 93.46
RB 4
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22136469 30b BRD2
P25440
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.00
22136469 30b BRD3
Q15059
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.90
22136469 30b BRD4
O60885
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.80
22136469 30b BRD3
Q15059
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.60
Ta Structure Name Drugbank ID
0.5955 Parecoxib DB08439
0.5087 Valdecoxib DB00580
0.4196 Glisoxepide DB01289
0.4162 N-[Tosyl-D-Prolinyl]Amino-Ethanethiol DB03818
0.4060 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.3983 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3949 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE DB07527
0.3906 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE DB07876
0.3858 Fasitibant DB15646
0.3839 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester DB01745
0.3837 Anatibant DB05038
0.3826 KD3010 DB05188
0.3821 (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine DB02367
0.3780 HSD-016 DB12419
0.3777 Avagacestat DB11893