RAMATROBAN

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Synonyms
Status
Molecule Category Free-form
UNII P1ALI72U6C
EPA CompTox DTXSID1046685

Structure

InChI Key LDXDSHIEDAPSSA-OAHLLOKOSA-N
Smiles O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChI
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21FN2O4S
Molecular Weight 416.47
AlogP 3.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 88.4
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 0
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- 8.4-754 - 0.58-340 98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8.4-754 - 4.3-340 0-98
Oryctolagus cuniculus
- - 12.59 - -

Target Conservation

Protein: Thromboxane A2 receptor
Description: Thromboxane A2 receptor
Organism : Homo sapiens
P21731 ENSG00000006638
Protein: G protein-coupled receptor 44
Description: Prostaglandin D2 receptor 2
Organism : Homo sapiens
Q9Y5Y4 ENSG00000183134

Related Entries

Cross References

Resources Reference
ChEBI 32087
ChEMBL CHEMBL361812
DrugBank DB13036
DrugCentral 2354
FDA SRS P1ALI72U6C
Guide to Pharmacology 1911
PDB A8X
PubChem 123879
SureChEMBL SCHEMBL29030
ZINC ZINC000003798772
CONTENTS