TERUTROBAN

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Synonyms
Status
Molecule Category Free-form
UNII A6WX9391D8

Structure

InChI Key HWEOXFSBSQIWSY-MRXNPFEDSA-N
Smiles Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2
InChI
InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClNO4S
Molecular Weight 407.92
AlogP 3.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 83.47
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Thromboxane A2 receptor antagonist ANTAGONIST PubMed Wikipedia
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
- 16.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16.4 - - -

Target Conservation

Protein: Thromboxane A2 receptor
Description: Thromboxane A2 receptor
Organism : Homo sapiens
P21731 ENSG00000006638

Cross References

Resources Reference
ChEMBL CHEMBL2107786
FDA SRS A6WX9391D8
Guide to Pharmacology 6073
PubChem 9938840
SureChEMBL SCHEMBL1896773
ZINC ZINC000003811419
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