REPARIXIN

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Synonyms
Status
Molecule Category Free-form
UNII U604E1NB3K
EPA CompTox DTXSID6046509

Structure

InChI Key KQDRVXQXKZXMHP-LLVKDONJSA-N
Smiles CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
InChI
InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21NO3S
Molecular Weight 283.39
AlogP 2.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.24
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Interleukin-8 receptor A modulator MODULATOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 8
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor
- 1-100 - - 22-68
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.3 - - 22-68
Mus musculus
- 5.6-80 - - 8-80

Target Conservation

Protein: Interleukin-8 receptor A
Description: C-X-C chemokine receptor type 1
Organism : Homo sapiens
P25024 ENSG00000163464
Protein: Interleukin-8 receptor B
Description: C-X-C chemokine receptor type 2
Organism : Homo sapiens
P25025 ENSG00000180871

Cross References

Resources Reference
ChEMBL CHEMBL191413
DrugBank DB12614
FDA SRS U604E1NB3K
Guide to Pharmacology 8498
PubChem 9838712
SureChEMBL SCHEMBL1884299
ZINC ZINC000000008717
CONTENTS