iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2196

Identifiers

  • Canonical SMILES: 
    CC(=O)c1ccc(OCc2c(C)noc2C)cc1
  • IUPAC name: 
    1-{4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}ethan-1-one
  • InChi: 
    InChI=1S/C14H15NO3/c1-9-14(11(3)18-15-9)8-17-13-6-4-12(5-7-13)10(2)16/h4-7H,8H2,1-3H3
  • InChiKey: 
    SFDGUZHAGIATHW-UHFFFAOYSA-N

External links


704120
CHEMBL3262776

External search

Bibliography (1)

Publication Name
Zhao Hongtao, Gartenmann Lisa, Dong Jing, Spiliotopoulos Dimitrios, Caflisch Amedeo. . Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking Bioorganic & Medicinal Chemistry Letters. Compound 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 245.11 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 1.79
TPSA 52.33
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5828 PX-102 DB15416
0.4536 Basmisanil DB11877
0.4463 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID DB08001
0.4422 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL DB08713
0.4352 Cilofexor DB15168
0.4049 Pleconaril DB05105
0.4037 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole DB08720
0.4012 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL DB08714
0.4012 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole DB08726
0.4000 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3939 Iloperidone DB04946
0.3939 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole DB08724
0.3925 Avobenzone DB09495
0.3916 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole DB08727
0.3852 Isocarboxazid DB01247