Structure

InChI Key OCYSGIYOVXAGKQ-FVGYRXGTSA-N
Smiles CNC[C@H](O)c1cccc(O)c1.Cl
InChI
InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14ClNO2
Molecular Weight 203.67
AlogP 0.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.49
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 12.0

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha-1 agonist AGONIST ISBN
Protein: Adrenergic receptor alpha-1

Description: Alpha-1D adrenergic receptor

Organism : Homo sapiens

P25100 ENSG00000171873
Protein: Adrenergic receptor alpha-1

Description: Alpha-1A adrenergic receptor

Organism : Homo sapiens

P35348 ENSG00000120907
Protein: Adrenergic receptor alpha-1

Description: Alpha-1B adrenergic receptor

Organism : Homo sapiens

P35368 ENSG00000170214
Assay Description Organism Bioactivity Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 91.9 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 106.24 %
Agonist activity at alpha-adrenergic receptor in rabbit thoracic aorta assessed as isomeric contraction Oryctolagus cuniculus 2.3 10'-7mol
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -0.74 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 28.74 %
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 -0.08 % 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 -0.08 %

Cross References

Resources Reference
ChEBI 8094
ChEMBL CHEMBL1200339
FDA SRS 04JA59TNSJ
PubChem 441279
SureChEMBL SCHEMBL24654