iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1910

Identifiers

  • Canonical SMILES: 
    OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c3cccc(C(O)=O)c3Oc12
  • IUPAC name: 
    10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid
  • InChi: 
    InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
  • InChiKey: 
    NQOOJFXBGLOGTC-UHFFFAOYSA-N

External links


4310
BPD
DB02698

External search

Bibliography (1)

Publication Name
Petrassi H. Michael, Klabunde Thomas, Sacchettini James, Kelly Jeffery W.. . Structure-Based Design ofN-Phenyl Phenoxazine Transthyretin Amyloid Fibril Inhibitors Journal of the American Chemical Society. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 7.10 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 415.07 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.01
TPSA 92.73
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ja993309v 4 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd1 pKd (dissociation constant, -log10) 7.10
10.1021/ja993309v 4 TTHY
P02766
Biochemical assay Isothermal Titration Calorimetry Kd2 pKd (dissociation constant, -log10) 6.63
Ta Structure Name Drugbank ID
1.0000 N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid DB02698
0.5248 Flufenamic acid DB02266
0.4701 Etofenamate DB08984
0.4674 Mesalazine DB00244
0.4571 O-Trifluoromethylphenyl Anthranilic Acid DB02179
0.4503 Bumetanide DB00887
0.4474 Piretanide DB02925
0.4397 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid DB08366
0.4380 Benorilate DB13657
0.4336 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID DB08571
0.4336 Triflusal DB08814
0.4333 Proparacaine DB00807
0.4275 Ragaglitazar DB06533
0.4275 (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID DB07675
0.4272 Mefenamic acid DB00784