QAV680

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Synonyms
Status
Molecule Category Free-form
UNII 0E3D72URPD

Structure

InChI Key YOPFAMROKXHVCQ-UHFFFAOYSA-N
Smiles Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O4S
Molecular Weight 358.42
AlogP 2.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 89.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- 3-102 15.14 10-36 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-102 15.14 36-36 -
Mus musculus
- 94 - 10 -
Rattus norvegicus
- 40 - - -

Target Conservation

Protein: G protein-coupled receptor 44
Description: Prostaglandin D2 receptor 2
Organism : Homo sapiens
Q9Y5Y4 ENSG00000183134

Cross References

Resources Reference
ChEMBL CHEMBL2442750
DrugBank DB11658
FDA SRS 0E3D72URPD
Guide to Pharmacology 8996
SureChEMBL SCHEMBL1941180
ZINC ZINC000034600373
CONTENTS