iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1981

Identifiers

  • Canonical SMILES: 
    Clc1ccc(Cl)c(C(=O)Nc2nnc[nH]2)c1Cl
  • IUPAC name: 
    2,3,6-trichloro-N-(4H-1,2,4-triazol-3-yl)benzamide
  • InChi: 
    InChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17)
  • InChiKey: 
    KBDDCRNUQDKWIA-UHFFFAOYSA-N

External links


659923
CHEMBL394034

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 6.92 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 289.95 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.48
TPSA 70.67
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm0700159 12 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation pIC50 (half maximal inhibitory concentration, -log10) 5.97
10.1021/jm0700159 12 TTHY
P02766
Biochemical assay Stagnant Acid-Mediated TTR Aggregation Kd1 pKd (dissociation constant, -log10) 6.92
Ta Structure Name Drugbank ID
0.4314 Declopramide DB06421
0.4286 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide DB07694
0.4167 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.4160 Ixazomib DB09570
0.4158 N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine DB04037
0.4114 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol DB08285
0.4027 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08354
0.3893 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide DB02647
0.3885 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide DB07608
0.3835 Dexloxiglumide DB04856
0.3806 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.3769 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE DB08072
0.3750 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide DB03571
0.3742 Lavoltidine DB12884
0.3740 Metoclopramide DB01233