TY-51469   Click here for help

GtoPdb Ligand ID: 9779

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TY-51469 is a chymase inhibitor [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 203.74
Molecular weight 525.98
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Nc1ccc(cc1S(=O)(=O)C)c1scc(n1)C(=O)O
Isomeric SMILES Fc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Nc1ccc(cc1S(=O)(=O)C)c1scc(n1)C(=O)O
InChI InChI=1S/C20H15FN2O6S4/c1-10-13-8-12(21)4-6-16(13)31-20(10)33(28,29)23-14-5-3-11(7-17(14)32(2,26)27)18-22-15(9-30-18)19(24)25/h3-9,23H,1-2H3,(H,24,25)
InChI Key CBRCULCCRGSSLB-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 354702252
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