GRAPIPRANT

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Synonyms
423
Status
Molecule Category Free-form
UNII J9F5ZPH7NB
EPA CompTox DTXSID60194419

Structure

InChI Key HZVLFTCYCLXTGV-UHFFFAOYSA-N
Smiles CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChI
InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N5O3S
Molecular Weight 491.62
AlogP 4.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 105.98
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Prostanoid EP4 receptor antagonist ANTAGONIST PubMed 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
- 11.7-689 4.786-7.762 13-449 -
Unclassified protein
- - - 24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - 24 -
Homo sapiens
- 11.7-689 4.786 13-449 -
Mus musculus
- - 7.762 - -
Rattus norvegicus
- - 6.457 20 -

Target Conservation

Protein: Prostanoid EP4 receptor
Description: Prostaglandin E2 receptor EP4 subtype
Organism : Homo sapiens
P35408 ENSG00000171522

Cross References

Resources Reference
ChEMBL CHEMBL3039498
DrugBank DB12836
FDA SRS J9F5ZPH7NB
Guide to Pharmacology 5858
SureChEMBL SCHEMBL120428
ZINC ZINC000038228051
CONTENTS