iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2129

Identifiers

  • Canonical SMILES: 
    Cc1noc(N)c1-c1cccc(c1)C(F)(F)F
  • IUPAC name: 
    3-methyl-4-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
  • InChi: 
    InChI=1S/C11H9F3N2O/c1-6-9(10(15)17-16-6)7-3-2-4-8(5-7)11(12,13)14/h2-5H,15H2,1H3
  • InChiKey: 
    RCAOVLVIOVBPIB-UHFFFAOYSA-N

External links


2782959
CHEMBL2436014

External search

Bibliography (1)

Publication Name
Vidler Lewis R., Filippakopoulos Panagis, Fedorov Oleg, Picaud Sarah, Martin Sarah, Tomsett Michael, Woodward Hannah, Brown Nathan, Knapp Stefan, Hoelder Swen. . Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Journal of Medicinal Chemistry. Compound 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 242.07 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 2.25
TPSA 52.05
RB 2
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm4011302 Compound 2 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.09
Ta Structure Name Drugbank ID
0.4884 Valdecoxib DB00580
0.4430 Parecoxib DB08439
0.4000 Alobresib DB14970
0.3836 Sulfisoxazole DB00263
0.3475 Leflunomide DB01097
0.3432 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL DB08715
0.3427 Acetyl sulfisoxazole DB14033
0.3400 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3317 AUY922 DB11881
0.3273 Ditazole DB08994
0.3238 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3208 JPC-3210 DB15609
0.3130 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE DB08395
0.3101 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL DB07236
0.3090 Rimacalib DB12571