compound 83 [PMID: 23888932]   Click here for help

GtoPdb Ligand ID: 9742

Compound class: Synthetic organic
Comment: Compound 83 is a high affinity GPR35 agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 105.84
Molecular weight 452.97
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(F)c(c(c1)F)C(=O)Nc1cc(Br)cc2c1oc(cc2=O)C(=O)O
Isomeric SMILES COc1cc(F)c(c(c1)F)C(=O)Nc1cc(Br)cc2c1oc(cc2=O)C(=O)O
InChI InChI=1S/C18H10BrF2NO6/c1-27-8-4-10(20)15(11(21)5-8)17(24)22-12-3-7(19)2-9-13(23)6-14(18(25)26)28-16(9)12/h2-6H,1H3,(H,22,24)(H,25,26)
InChI Key GDUANFXPOZTYKS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-bromo-8-[(2,6-difluoro-4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid
Database Links Click here for help
BindingDB Ligand 50440040
ChEMBL Ligand CHEMBL2425821
GtoPdb PubChem SID 354702215
PubChem CID 73294508
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