CROMOLYN

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Synonyms
Status
Molecule Category Free-form
UNII Y0TK0FS77W
EPA CompTox DTXSID4022860

Structure

InChI Key IMZMKUWMOSJXDT-UHFFFAOYSA-N
Smiles O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChI
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16O11
Molecular Weight 468.37
AlogP 2.11
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 173.71
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor
52-520 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
52-520 - - - -
Rattus norvegicus
- - - - 20

Cross References

Resources Reference
ChEBI 59773
ChEMBL CHEMBL428880
DrugBank DB01003
DrugCentral 741
FDA SRS Y0TK0FS77W
Human Metabolome Database HMDB0015138
Guide to Pharmacology 7608
KEGG C06928
PubChem 2882
SureChEMBL SCHEMBL3865
ZINC ZINC000001530788
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