E133

Search structure
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key YVNQAIFQFWTPLQ-UHFFFAOYSA-N
Smile 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 - - - 46
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
0 - - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL423337
ChEMBL CHEMBL4301898
EPA CompTox DTXSID2047012
SureChEMBL SCHEMBL19792833
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