iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1978

Identifiers

  • Canonical SMILES: 
    COc1cc(C=O)ccc1Oc1ccccc1
  • IUPAC name: 
    3-methoxy-4-phenoxybenzaldehyde
  • InChi: 
    InChI=1S/C14H12O3/c1-16-14-9-11(10-15)7-8-13(14)17-12-5-3-2-4-6-12/h2-10H,1H3
  • InChiKey: 
    AARAIFZDFDNWOI-UHFFFAOYSA-N

External links


18433807
CHEMBL241453
HKA

External search

Bibliography (1)

Publication Name
Gupta Sarika, Chhibber Manmohan, Sinha Sharmistha, Surolia Avadhesha. . Design of Mechanism-Based Inhibitors of Transthyretin Amyloidosis:  Studies with Biphenyl Ethers and New Structural Templates Journal of Medicinal Chemistry. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 7.06 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 228.08 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 3.03
TPSA 35.53
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/jm0700159 9 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.88
10.1021/jm0700159 9 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 7.06
Ta Structure Name Drugbank ID
0.6909 Apocynin DB12618
0.6786 Vanillic acid DB02130
0.6383 Protocatechualdehyde DB11268
0.6232 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate DB08179
0.6230 Methyl vanillate DB08711
0.6071 3-Methoxybenzamide DB03073
0.5926 P-Anisic Acid DB02795
0.5846 SYRINGATE DB08589
0.5672 Etamivan DB08989
0.5556 5-PENTYL-2-PHENOXYPHENOL DB07178
0.5532 P-Hydroxybenzaldehyde DB03560
0.5454 3,4-Dihydroxybenzoic Acid DB03946
0.5273 Vanillyl alcohol DB12087
0.5179 4-Vinylguaiacol DB03514
0.5000 Itopride DB04924