iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1980

Identifiers

  • Canonical SMILES: 
    Oc1ccccc1-c1nnc(S)o1
  • IUPAC name: 
    2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol
  • InChi: 
    InChI=1S/C8H6N2O2S/c11-6-4-2-1-3-5(6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
  • InChiKey: 
    HMIBKGQKYCFESO-UHFFFAOYSA-N

External links


693308
CHEMBL240165

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. 11

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 7.38 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 194.01 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 1.45
TPSA 59.15
RB 1
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 11 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.51
10.1021/jm0700159 11 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 7.38
10.1021/jm0700159 11 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd2 pKd (dissociation constant, -log10) 7.14
Ta Structure Name Drugbank ID
0.4336 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole DB07014
0.4071 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione DB07058
0.3920 N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide DB07811
0.3920 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide DB07834
0.3619 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE DB08069
0.3500 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide DB07833
0.3252 N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine DB08130
0.3234 {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid DB08098
0.3214 Deferasirox DB01609
0.3182 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE DB07959
0.3174 RAD-140 DB13939
0.3145 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL DB08205
0.3143 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE DB08062
0.3140 Mesalazine DB00244
0.3119 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463