LADARIXIN

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Synonyms
Status
Molecule Category UNKNOWN
UNII DEH7Q6472O
EPA CompTox DTXSID50234030

Structure

InChI Key DDLPYOCJHQSVSZ-SSDOTTSWSA-N
Smiles C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChI
InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12F3NO6S2
Molecular Weight 375.35
AlogP 1.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 106.61
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
Interleukin-8 receptor A modulator MODULATOR PubMed
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
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 CXC chemokine receptor
- - - - 67
Assay Description Organism Bioactivity Reference
Inhibition of CXCL8-induced cell migration in human PMN cells at 0.01 uM by chemotaxis assay Homo sapiens 60.0 %
Inhibition of CXCL1-induced cell migration in human PMN cells at 0.01 uM by chemotaxis assay Homo sapiens 61.0 %
Inhibition of CYP2C9 using 7MFC as substrate at 10 uM None 5.0 %
Inhibition of CYP3A4 using BFC as substrate at 10 uM None 5.0 %
Inhibition of CYP2D6 using AMMC as substrate at 10 uM None 5.0 %
Inhibition of CYP1A2 using CEC as substrate at 10 uM None 5.0 %
Inhibition of CXCR2 in human polymorphonucleate cells assessed as inhibition of CXCL1-induced chemotaxis at 10'-8 M incubated for 15 mins prior to CXCL1-induction measured after 45 mins Homo sapiens 68.0 %
Inhibition of CXCR1/2 in human polymorphonucleate cells assessed as inhibition of CXCL8-induced chemotaxis at 10'-8 M incubated for 15 mins prior to CXCL8-induction measured after 45 mins Homo sapiens 67.0 %
Inhibition of CYP2C19 using DBF as substrate at 10 uM None 5.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 24.56 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.07 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.07 %

Cross References

Resources Reference
ChEMBL CHEMBL189475
DrugBank DB16212
FDA SRS DEH7Q6472O
PubChem 11372270
SureChEMBL SCHEMBL251618
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