VERCIRNON

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Synonyms
Status
Molecule Category Free-form
UNII MWI54OUA12
EPA CompTox DTXSID50220135

Structure

InChI Key JRWROCIMSDXGOZ-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChI
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21ClN2O4S
Molecular Weight 444.94
AlogP 4.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 90.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 9 antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 2.6-539 - 1.1-10 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.6-539 - 1.1-10 -
Mus musculus
2.8 - - - -

Target Conservation

Protein: C-C chemokine receptor type 9
Description: C-C chemokine receptor type 9
Organism : Homo sapiens
P51686 ENSG00000173585

Cross References

Resources Reference
ChEMBL CHEMBL2178578
DrugBank DB15250
FDA SRS MWI54OUA12
Guide to Pharmacology 9046
PDB 79K
PubChem 10343454
SureChEMBL SCHEMBL342225
ZINC ZINC000038562120
CONTENTS