ANAGRELIDE

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Synonyms
Status
Molecule Category Free-form
ATC L01XX35
UNII K9X45X0051

Structure

InChI Key OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Smiles O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChI
InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7Cl2N3O
Molecular Weight 256.09
AlogP 1.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 44.7
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of coronary artery occlusion (mean area under flow time curve) in anesthetized dog at 0.03 mg/kg Canis lupus familiaris 72.0 %
Inhibition of coronary artery occlusion (mean area under flow time curve) in anesthetized dog at 0.1 mg/kg Canis lupus familiaris 106.0 %
Inhibition of coronary artery occlusion (mean area under flow time curve) in anesthetized dog at 0.3 mg/kg Canis lupus familiaris 117.0 %
Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP) None 1.05 PuM
Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (cAMP) hydrolysis None 54.0 nM
In vitro inhibition of ADP-induced blood platelet aggregation Rattus norvegicus 800.0 nM
In vitro inhibition of collagen-induced blood platelet aggregation Rattus norvegicus 20.0 nM
Inhibition of platelet aggregation using collagen as activating agent in rabbit platelet rich plasma (PRP) Oryctolagus cuniculus 270.0 nM
Inhibition of thrombus formation (mean thrombus area) in conscious rabbits at 1.0 mg/kg Oryctolagus cuniculus 98.0 %
Inhibition of thrombus formation (mean thrombus area) in conscious rabbits at 10.0 mg/kg Oryctolagus cuniculus 49.0 %
Inhibition of thrombus formation (mean thrombus area) in conscious rabbits at 3.0 mg/kg Oryctolagus cuniculus 68.0 %
In vitro inhibition of blood platelet aggregation (ADP) in rats Rattus norvegicus 800.0 nM
In vitro inhibition of blood platelet aggregation (collagen) in rats Rattus norvegicus 20.0 nM
Inhibition of human blood platelet c-AMP phosphodiesterase Homo sapiens 82.0 nM
Inhibition of hydrolysis of c-AMP phosphodiesterase in human platelets Homo sapiens 50.0 nM
In vitro inhibition of cyclic AMP phosphodiesterase from human platelets. None 80.0 nM
Inhibition of platelet cAMP phosphodiesterase Homo sapiens 80.0 nM
Inhibition of platelet aggregation induced by collagen in rabbit platelet rich plasma Oryctolagus cuniculus 270.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.48 %
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 -0.29 % 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 -0.29 %

Cross References

Resources Reference
ChEBI 142290
ChEMBL CHEMBL760
DrugBank DB00261
DrugCentral 209
FDA SRS K9X45X0051
Human Metabolome Database HMDB0014406
Guide to Pharmacology 7114
PharmGKB PA164742986
PubChem 135409400
SureChEMBL SCHEMBL9411
ZINC ZINC000003871541
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