E133

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Synonyms
Status
Molecule Category Mixture
UNII H3R47K3TBD

Structure

InChI Key YVNQAIFQFWTPLQ-UHFFFAOYSA-N
Smiles CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
InChI
InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H49N3O7S2
Molecular Weight 832.06
AlogP 9.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 139.08
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 59.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel P2X receptor
400 200 - - 46
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
0.1 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Meleagris gallopavo
0.1 - - - -
Mus musculus
- - - - 46
Rattus norvegicus
- 200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL423337
FDA SRS H3R47K3TBD
ChEMBL CHEMBL4301898
FDA SRS H3R47K3TBD
SureChEMBL SCHEMBL19792833
CONTENTS